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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/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/H69-5456548f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H69-5456548f/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774600 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.049 local terms energy: -130.580040 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460830 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.038 local terms energy: -123.977031 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -377.084465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.084465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065793 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.331 local terms energy: -109.655917 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 17.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -405.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.430148 (E_RNA) where: Base-Base interactions energy: -297.071 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.087 local terms energy: -126.272117 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 17.767 (S_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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.981605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014062 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.008 local terms energy: -125.212880 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -402.909301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.909301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.267142 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -111.663 Base-Backbone interact. energy: -1.471 local terms energy: -117.939437 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 15.358 (S_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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.480976 (E_RNA) where: Base-Base interactions energy: -307.595 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.038 local terms energy: -116.847881 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -497.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693477 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.659 local terms energy: -140.790228 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -435.396422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.396422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.264855 (E_RNA) where: Base-Base interactions energy: -323.373 where: short stacking energy: -129.822 Base-Backbone interact. energy: 0.797 local terms energy: -124.689107 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 11.868 (S_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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -396.730496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.730496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.831540 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.491 local terms energy: -112.926773 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 24.101 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (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: 8 Temperature: 1.350000 Total energy: -415.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237395 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.558 local terms energy: -105.037820 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -511.410817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613283 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -145.861 Base-Backbone interact. energy: 2.848 local terms energy: -143.217483 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.562343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.619588 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.940 local terms energy: -124.598302 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -472.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450977 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.297 local terms energy: -127.508980 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 11.681 (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: 9 Temperature: 1.300000 Total energy: -418.410301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.410301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.947385 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.625 local terms energy: -119.069854 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 18.537 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -421.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.198778 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.508 local terms energy: -117.829446 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435190 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.980 local terms energy: -148.184171 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055023 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.204 local terms energy: -132.251653 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 10.153 (S_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: 10 Temperature: 1.250000 Total energy: -475.121373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529255 (E_RNA) where: Base-Base interactions energy: -359.192 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.125 local terms energy: -120.849373 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -6.612 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -446.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.972387 (E_RNA) where: Base-Base interactions energy: -330.884 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.040 local terms energy: -123.047733 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -399.700323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.700323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.433801 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -113.495 Base-Backbone interact. energy: 1.369 local terms energy: -130.028643 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 24.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664751 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.113 local terms energy: -148.154273 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220522 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.041 local terms energy: -130.956795 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142629 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.333 local terms energy: -114.662869 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -483.777976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726528 (E_RNA) where: Base-Base interactions energy: -360.367 where: short stacking energy: -137.000 Base-Backbone interact. energy: 0.007 local terms energy: -126.366771 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -433.873253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.873253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.522405 (E_RNA) where: Base-Base interactions energy: -316.195 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.613 local terms energy: -131.714693 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 14.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -376.239230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937652 (E_RNA) where: Base-Base interactions energy: -272.176 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.666 local terms energy: -123.095307 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 19.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821185 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -145.680 Base-Backbone interact. energy: 0.115 local terms energy: -148.859349 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713176 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.636 local terms energy: -135.759537 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -477.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682987 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.035 local terms energy: -127.221117 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -530.584723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135132 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.011 local terms energy: -141.208457 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -400.774422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.774422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.961068 (E_RNA) where: Base-Base interactions energy: -314.296 where: short stacking energy: -127.761 Base-Backbone interact. energy: 3.000 local terms energy: -114.665448 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 25.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -420.812067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.094720 (E_RNA) where: Base-Base interactions energy: -315.269 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.815 local terms energy: -115.174631 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -536.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762414 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.475 local terms energy: -156.958437 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273613 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.535 local terms energy: -144.725983 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.815586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776280 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.983 local terms energy: -127.382696 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -577.452838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886580 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.027 local terms energy: -148.582185 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.262656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081948 (E_RNA) where: Base-Base interactions energy: -348.990 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.099 local terms energy: -126.992050 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -411.908692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.908692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.874111 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.390 local terms energy: -125.049424 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 21.965 (S_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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -421.492723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.492723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038299 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.941 local terms energy: -116.598459 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 11.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -537.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473285 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -142.263 Base-Backbone interact. energy: 0.707 local terms energy: -154.743116 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -467.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804433 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.424 local terms energy: -134.320637 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -566.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882085 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.017 local terms energy: -143.257706 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -485.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856985 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.584 local terms energy: -126.178019 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -472.568062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260926 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.068 local terms energy: -136.144924 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 6.693 (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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -458.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.551126 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.096 local terms energy: -130.405805 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 29.704 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -439.698433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.698433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.484772 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.707 local terms energy: -120.616784 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 8.786 (S_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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -524.304970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213051 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.100 local terms energy: -149.726386 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -514.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405437 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.790 local terms energy: -143.626281 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -576.214569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316748 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -147.937590 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -470.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090146 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -130.352 Base-Backbone interact. energy: 1.687 local terms energy: -140.300544 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -486.887071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.887071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504890 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.316 local terms energy: -135.432633 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -464.374248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.746030 (E_RNA) where: Base-Base interactions energy: -333.707 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.698 local terms energy: -134.341097 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 4.372 (S_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: -482.748171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121809 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.013 local terms energy: -127.562979 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 20.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -428.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.561917 (E_RNA) where: Base-Base interactions energy: -327.351 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.692 local terms energy: -116.519623 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 15.674 (S_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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -524.299213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.299213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247420 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.098 local terms energy: -142.770975 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -581.737292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823207 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.002 local terms energy: -143.183471 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -494.686139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.686139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675363 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.413 local terms energy: -128.584920 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 4.989 (S_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: 16 Temperature: 1.100000 Total energy: -498.181675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036135 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.466 local terms energy: -128.375150 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540544 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.927 local terms energy: -135.568399 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -500.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033818 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -152.673 Base-Backbone interact. energy: 0.374 local terms energy: -125.113918 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 19.275 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -467.070506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.070506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249594 (E_RNA) where: Base-Base interactions energy: -345.514 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.297 local terms energy: -126.439234 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -413.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.962254 (E_RNA) where: Base-Base interactions energy: -293.935 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.580 local terms energy: -129.446806 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -588.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735464 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.811042 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -518.059721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.059721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826400 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.017 local terms energy: -129.772641 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -507.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237591 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.317 local terms energy: -129.545961 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -476.988799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.988799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.622796 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.040 local terms energy: -126.578617 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 5.634 (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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -515.433872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.327508 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.007 local terms energy: -139.100884 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 19.894 (S_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: -440.831518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143117 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.560 local terms energy: -124.852933 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -468.899123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.547005 (E_RNA) where: Base-Base interactions energy: -348.726 where: short stacking energy: -135.352 Base-Backbone interact. energy: 0.991 local terms energy: -125.812076 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -401.326257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.326257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.856151 (E_RNA) where: Base-Base interactions energy: -299.737 where: short stacking energy: -117.587 Base-Backbone interact. energy: -0.668 local terms energy: -119.451650 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 18.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -590.735601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825330 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.125 local terms energy: -157.864162 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -525.929558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.929558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.229568 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -152.724 Base-Backbone interact. energy: 1.965 local terms energy: -129.090076 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.122368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698853 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.013 local terms energy: -143.742380 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -528.161847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762628 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -149.669 Base-Backbone interact. energy: 0.470 local terms energy: -149.870285 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 20.601 (S_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: 18 Temperature: 1.150000 Total energy: -490.267706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.267706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.998008 (E_RNA) where: Base-Base interactions energy: -362.654 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.140 local terms energy: -130.204835 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 2.730 (S_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: -424.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055347 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.533 local terms energy: -121.949886 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -473.181661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.181661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880976 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.318 local terms energy: -129.857281 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -395.934459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.934459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.274122 (E_RNA) where: Base-Base interactions energy: -300.411 where: short stacking energy: -99.610 Base-Backbone interact. energy: 0.775 local terms energy: -101.637973 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -596.839924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889866 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.002 local terms energy: -154.286626 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534328 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.783 local terms energy: -154.194015 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -526.642670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.981990 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.475 local terms energy: -137.547185 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -528.255451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211341 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.102 local terms energy: -151.671208 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 21.956 (S_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: 19 Temperature: 1.100000 Total energy: -514.938209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.938209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429270 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -137.389 Base-Backbone interact. energy: 2.360 local terms energy: -132.907437 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -462.717112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.850956 (E_RNA) where: Base-Base interactions energy: -341.942 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.929 local terms energy: -125.980542 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -478.419008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.419008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.114386 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.197 local terms energy: -115.242038 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 2.695 (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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -445.459016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.459016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.464552 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.636 local terms energy: -135.442082 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 14.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -403.306080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.306080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.427946 (E_RNA) where: Base-Base interactions energy: -296.734 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.299 local terms energy: -113.394503 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 7.122 (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: 20 Temperature: 0.900000 Total energy: -603.499618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681510 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.024 local terms energy: -165.892335 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -544.535486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710014 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.060 local terms energy: -148.969230 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -539.172227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.976652 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.408 local terms energy: -145.105098 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -535.354800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389221 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.006 local terms energy: -144.244031 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 19.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -531.957460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579668 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -152.235 Base-Backbone interact. energy: 0.505 local terms energy: -127.352571 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.785 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -499.306444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.306444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829196 (E_RNA) where: Base-Base interactions energy: -366.109 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.086 local terms energy: -143.998662 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -486.054245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.054245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051593 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.315 local terms energy: -138.692570 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -486.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607301 (E_RNA) where: Base-Base interactions energy: -353.951 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.043 local terms energy: -138.669895 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -442.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.984820 (E_RNA) where: Base-Base interactions energy: -327.676 where: short stacking energy: -121.744 Base-Backbone interact. energy: -2.323 local terms energy: -120.986218 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 8.668 (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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -425.284381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.284381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.705782 (E_RNA) where: Base-Base interactions energy: -312.438 where: short stacking energy: -125.332 Base-Backbone interact. energy: 0.408 local terms energy: -122.675725 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 9.421 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -600.431953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896674 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -163.701022 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -48.574 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -549.632979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545149 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -150.259 Base-Backbone interact. energy: 3.925 local terms energy: -140.743283 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -537.833843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765356 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -149.737 Base-Backbone interact. energy: 0.096 local terms energy: -143.545376 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -39.167 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -533.099443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.418163 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.260 local terms energy: -143.996949 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -525.659366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649887 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.008 local terms energy: -145.131646 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 18.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -496.238134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.814310 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.223 local terms energy: -132.051074 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -481.277184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.410844 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.054 local terms energy: -125.428134 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.637926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.637926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.156055 (E_RNA) where: Base-Base interactions energy: -336.985 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.213 local terms energy: -129.957594 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 7.518 (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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -431.381130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.381130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.551385 (E_RNA) where: Base-Base interactions energy: -333.515 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.798 local terms energy: -110.550290 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 13.170 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -407.201749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.367865 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.564 local terms energy: -123.713327 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 7.166 (S_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: -601.559229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710693 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -168.764 Base-Backbone interact. energy: 1.589 local terms energy: -164.491712 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -554.451286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.451286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405997 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.474 local terms energy: -151.367806 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -543.251462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.251462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472976 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.047 local terms energy: -154.580111 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -519.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.531253 (E_RNA) where: Base-Base interactions energy: -375.589 where: short stacking energy: -137.935 Base-Backbone interact. energy: 0.582 local terms energy: -145.524660 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -505.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467703 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.304 local terms energy: -126.677784 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -517.820374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.820374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.397125 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.005 local terms energy: -142.630588 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 18.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -474.892617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.892617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.512888 (E_RNA) where: Base-Base interactions energy: -345.471 where: short stacking energy: -141.674 Base-Backbone interact. energy: 1.570 local terms energy: -138.612257 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 7.620 (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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -469.242175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.242175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.013613 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.015 local terms energy: -121.369565 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.611426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.611426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.053480 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -124.745 Base-Backbone interact. energy: 0.174 local terms energy: -117.423099 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 16.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -382.880949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.880949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.595203 (E_RNA) where: Base-Base interactions energy: -281.412 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.106 local terms energy: -111.319401 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 9.714 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -605.298461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612236 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.003 local terms energy: -171.889159 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.918 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -551.744539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955570 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.751 local terms energy: -149.323012 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -41.507 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -537.579838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.579838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783633 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.672 local terms energy: -134.282358 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 1.204 (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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -528.267652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939407 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -141.216 Base-Backbone interact. energy: 1.209 local terms energy: -141.005332 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -503.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513404 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.151 local terms energy: -133.494158 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -501.860107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.860107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887215 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -139.243 Base-Backbone interact. energy: -1.435 local terms energy: -138.180578 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.937 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -509.082367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.082367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669351 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.034 local terms energy: -133.822985 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 18.587 (S_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: 23 Temperature: 1.250000 Total energy: -477.816363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.816363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940545 (E_RNA) where: Base-Base interactions energy: -363.746 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.027 local terms energy: -125.583019 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -438.731770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.853933 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.621 local terms energy: -124.939409 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -401.395044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.395044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.630256 (E_RNA) where: Base-Base interactions energy: -288.643 where: short stacking energy: -110.443 Base-Backbone interact. energy: 0.151 local terms energy: -122.137661 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 9.235 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -596.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963682 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.081 local terms energy: -153.171386 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -566.729321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949186 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -155.814 Base-Backbone interact. energy: 0.022 local terms energy: -150.521719 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -541.826439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.826439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375741 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.538 local terms energy: -150.830485 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -533.699307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.699307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436022 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.310 local terms energy: -141.827813 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -497.746438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.746438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994655 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.221 local terms energy: -139.463092 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 6.248 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -496.489930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930971 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.785 local terms energy: -135.553782 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 3.441 (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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -512.035757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.035757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.832299 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.106 local terms energy: -139.543824 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 17.797 (S_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: 24 Temperature: 1.250000 Total energy: -484.884636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803134 (E_RNA) where: Base-Base interactions energy: -359.611 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.221 local terms energy: -134.970624 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 9.918 (S_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: 24 Temperature: 1.300000 Total energy: -434.895676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.895676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.958993 (E_RNA) where: Base-Base interactions energy: -330.519 where: short stacking energy: -130.412 Base-Backbone interact. energy: 2.130 local terms energy: -111.570009 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 5.063 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -405.449454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.449454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.607347 (E_RNA) where: Base-Base interactions energy: -300.953 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.354 local terms energy: -111.936311 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -605.902421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293233 (E_RNA) where: Base-Base interactions energy: -447.627 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.001 local terms energy: -158.666125 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -557.752779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.913460 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -151.455 Base-Backbone interact. energy: 0.419 local terms energy: -156.101698 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.485 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -549.919810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988873 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.579 local terms energy: -150.316406 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -520.042092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.042092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.301582 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.396 local terms energy: -146.028746 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -478.334065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731131 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.095 local terms energy: -128.715324 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -537.357859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622532 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.126 local terms energy: -158.025153 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 19.265 (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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -478.582584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.916137 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -131.352 Base-Backbone interact. energy: 0.228 local terms energy: -129.750421 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 2.334 (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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -443.083798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.083798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.710523 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -122.425 Base-Backbone interact. energy: -1.536 local terms energy: -128.008030 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 7.627 (S_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: 25 Temperature: 1.300000 Total energy: -451.715305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.715305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.407793 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.124 local terms energy: -111.207709 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -374.977248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.977248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.486369 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.038 local terms energy: -111.431622 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -591.499389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834017 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.010 local terms energy: -154.280362 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.814955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.814955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188783 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.136 local terms energy: -142.002065 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -542.537216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.537216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748464 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.641 local terms energy: -150.008900 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -550.029092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323096 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.655 local terms energy: -143.167244 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -527.159508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.159508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467565 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.184 local terms energy: -150.836990 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 21.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -481.074271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.769411 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.353 local terms energy: -115.744410 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -497.330330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.330330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521943 (E_RNA) where: Base-Base interactions energy: -375.365 where: short stacking energy: -138.350 Base-Backbone interact. energy: 0.355 local terms energy: -123.512776 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -450.638183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.638183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.706738 (E_RNA) where: Base-Base interactions energy: -328.835 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.012 local terms energy: -133.859537 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 12.069 (S_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: 26 Temperature: 1.300000 Total energy: -461.473101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967788 (E_RNA) where: Base-Base interactions energy: -341.815 where: short stacking energy: -122.547 Base-Backbone interact. energy: 0.656 local terms energy: -130.808927 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 10.495 (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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -354.987505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.987505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507879 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.690 local terms energy: -103.354450 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 8.520 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -597.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760471 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.007 local terms energy: -161.756181 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -538.593232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051229 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.170 local terms energy: -144.433306 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -38.092 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -546.236167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.236167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647952 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.213 local terms energy: -146.339867 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -561.877658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143134 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -155.509 Base-Backbone interact. energy: -1.042 local terms energy: -152.134001 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -516.828904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.828904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258478 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -146.594 Base-Backbone interact. energy: 0.036 local terms energy: -140.824882 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 21.430 (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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -500.149289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195216 (E_RNA) where: Base-Base interactions energy: -362.250 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.226 local terms energy: -141.170895 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -490.263641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.871917 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.366 local terms energy: -123.654887 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -463.202331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633599 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -127.715 Base-Backbone interact. energy: 1.224 local terms energy: -137.180544 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -429.214954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.214954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.095085 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -128.086 Base-Backbone interact. energy: -1.742 local terms energy: -113.655678 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -350.453711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.453711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.844105 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -88.866 Base-Backbone interact. energy: -2.150 local terms energy: -116.274185 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 15.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -545.698885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781234 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -148.574 Base-Backbone interact. energy: 1.153 local terms energy: -146.123222 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -602.303027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.303027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520143 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.000 local terms energy: -161.160712 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -576.873411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944225 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -161.056 Base-Backbone interact. energy: -1.040 local terms energy: -146.703947 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -538.615439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031646 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.197 local terms energy: -129.962666 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -510.914014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.914014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168902 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -140.983 Base-Backbone interact. energy: 1.663 local terms energy: -129.878410 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.760 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -519.876667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783184 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.133 local terms energy: -154.860451 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 17.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -481.552629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622685 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.011 local terms energy: -116.312411 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 10.070 (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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -461.842431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395725 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.269 local terms energy: -125.137728 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -442.982746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.982746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.187874 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -122.654 Base-Backbone interact. energy: 1.478 local terms energy: -122.681064 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 10.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -392.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.214983 (E_RNA) where: Base-Base interactions energy: -293.727 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.164 local terms energy: -112.324730 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 13.445 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -552.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164801 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.802 local terms energy: -151.073746 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -599.419762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.519289 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.000 local terms energy: -156.798945 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -572.563588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660596 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.823 local terms energy: -160.284110 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.442 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: 29 Temperature: 1.050000 Total energy: -554.571397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081411 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.086 local terms energy: -139.304708 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -41.633 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -533.721595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.150936 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -143.469 Base-Backbone interact. energy: 4.126 local terms energy: -146.528715 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -38.280 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -526.375143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.375143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.291235 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.042 local terms energy: -146.077493 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 17.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.906380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.906380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120969 (E_RNA) where: Base-Base interactions energy: -365.115 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.007 local terms energy: -128.998938 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.405557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.405557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141659 (E_RNA) where: Base-Base interactions energy: -337.516 where: short stacking energy: -134.373 Base-Backbone interact. energy: 0.148 local terms energy: -128.795794 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -471.142190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.142190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.090956 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.699 local terms energy: -122.538070 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -445.056468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.056468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.162901 (E_RNA) where: Base-Base interactions energy: -327.107 where: short stacking energy: -129.409 Base-Backbone interact. energy: -0.279 local terms energy: -133.777226 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 16.106 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -605.577171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.577171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136770 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.001 local terms energy: -163.552254 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.182 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -545.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718360 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.787 local terms energy: -145.669206 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.087 (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: 30 Temperature: 1.000000 Total energy: -558.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697378 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -159.747 Base-Backbone interact. energy: 1.814 local terms energy: -133.557128 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -567.303131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529649 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.281 local terms energy: -140.916098 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -524.011610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224456 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.010 local terms energy: -142.747502 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 18.213 (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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -527.066139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323084 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.385 local terms energy: -128.894596 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -469.009464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.009464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.447556 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.198 local terms energy: -123.186911 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -447.811909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.266369 (E_RNA) where: Base-Base interactions energy: -334.634 where: short stacking energy: -119.115 Base-Backbone interact. energy: 1.047 local terms energy: -116.679348 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 2.454 (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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -466.611902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930154 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.900 local terms energy: -134.387029 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -453.744313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.744313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.033471 (E_RNA) where: Base-Base interactions energy: -340.858 where: short stacking energy: -138.903 Base-Backbone interact. energy: -1.192 local terms energy: -122.584041 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -601.115765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.251339 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.006 local terms energy: -159.951304 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -568.887141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151447 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -153.819 Base-Backbone interact. energy: 1.020 local terms energy: -154.752852 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -543.502499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071407 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -145.269 Base-Backbone interact. energy: 0.006 local terms energy: -149.552622 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -576.826691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105207 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.244 local terms energy: -150.224071 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -526.296179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.296179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537705 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.027 local terms energy: -137.141230 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 18.242 (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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -511.741080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905735 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -140.305 Base-Backbone interact. energy: 0.216 local terms energy: -131.442630 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.390618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.390618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434704 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.371 local terms energy: -122.885611 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 11.044 (S_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: -470.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070074 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.241 local terms energy: -133.646521 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 13.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -456.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.027255 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.967 local terms energy: -125.576882 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -435.245450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.245450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.923058 (E_RNA) where: Base-Base interactions energy: -328.776 where: short stacking energy: -117.071 Base-Backbone interact. energy: -1.251 local terms energy: -114.895434 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 9.678 (S_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: 32 Temperature: 0.900000 Total energy: -609.859752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.859752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.063763 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.000 local terms energy: -167.327981 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -551.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507045 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -145.888 Base-Backbone interact. energy: 1.293 local terms energy: -143.300738 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -571.872046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299176 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.600 local terms energy: -147.128277 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -534.341774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.341774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253054 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -140.213 Base-Backbone interact. energy: 5.323 local terms energy: -150.020827 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.911 (S_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: 32 Temperature: 1.100000 Total energy: -519.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973295 (E_RNA) where: Base-Base interactions energy: -390.057 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.003 local terms energy: -148.913291 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 19.079 (S_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: 32 Temperature: 1.150000 Total energy: -509.712758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.232908 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.340 local terms energy: -135.616398 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -475.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.173850 (E_RNA) where: Base-Base interactions energy: -346.838 where: short stacking energy: -139.260 Base-Backbone interact. energy: 1.579 local terms energy: -139.915090 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -464.853761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.853761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.886908 (E_RNA) where: Base-Base interactions energy: -357.351 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.229 local terms energy: -121.306843 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 14.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -438.482414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.482414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.552739 (E_RNA) where: Base-Base interactions energy: -321.542 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.585 local terms energy: -126.425650 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 10.070 (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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -437.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.226726 (E_RNA) where: Base-Base interactions energy: -325.554 where: short stacking energy: -122.674 Base-Backbone interact. energy: -1.901 local terms energy: -123.771601 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 13.435 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -613.862500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.862500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018557 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.001 local terms energy: -166.992363 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -584.875662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.875662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232691 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -164.242 Base-Backbone interact. energy: 1.376 local terms energy: -152.574372 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -565.216905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432366 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.435 local terms energy: -145.920974 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.729 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -537.847717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634638 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.026 local terms energy: -148.629112 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -533.587810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948263 (E_RNA) where: Base-Base interactions energy: -394.072 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.124 local terms energy: -140.753206 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.360 (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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -486.520738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.520738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.201225 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -141.351 Base-Backbone interact. energy: 1.535 local terms energy: -132.091198 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -505.310638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585513 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -134.572 Base-Backbone interact. energy: 0.079 local terms energy: -133.121595 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -475.820952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.979707 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -136.787 Base-Backbone interact. energy: 1.213 local terms energy: -130.045509 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -456.131606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.131606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.764103 (E_RNA) where: Base-Base interactions energy: -340.658 where: short stacking energy: -122.178 Base-Backbone interact. energy: 0.445 local terms energy: -127.551455 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 11.632 (S_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: 33 Temperature: 1.350000 Total energy: -435.760876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.760876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.281754 (E_RNA) where: Base-Base interactions energy: -342.874 where: short stacking energy: -127.174 Base-Backbone interact. energy: -1.432 local terms energy: -97.976281 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 6.521 (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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -588.470653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.470653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643072 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.481 local terms energy: -156.602864 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.283 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: 34 Temperature: 0.950000 Total energy: -614.271969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.271969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553016 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.002 local terms energy: -163.839437 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -549.224551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586626 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.328 local terms energy: -149.949131 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -40.798 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -544.500006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258336 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.007 local terms energy: -156.872576 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -515.431616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014850 (E_RNA) where: Base-Base interactions energy: -378.495 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.917 local terms energy: -139.437500 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.747 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: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -488.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168005 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -143.995 Base-Backbone interact. energy: 0.088 local terms energy: -142.568054 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 12.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -513.579408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.579408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.514800 (E_RNA) where: Base-Base interactions energy: -375.192 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.135 local terms energy: -139.187611 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -458.338869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.338869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339602 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -130.419 Base-Backbone interact. energy: 0.765 local terms energy: -129.757485 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 13.001 (S_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: 34 Temperature: 1.300000 Total energy: -470.949815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.949815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.952046 (E_RNA) where: Base-Base interactions energy: -348.449 where: short stacking energy: -131.661 Base-Backbone interact. energy: -0.211 local terms energy: -131.291560 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 9.002 (S_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: 34 Temperature: 1.350000 Total energy: -448.761940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836838 (E_RNA) where: Base-Base interactions energy: -331.690 where: short stacking energy: -120.254 Base-Backbone interact. energy: -1.891 local terms energy: -120.255834 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 5.075 (S_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: -590.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121933 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.570 local terms energy: -166.337220 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.974 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -601.203873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483174 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.002 local terms energy: -163.931529 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -546.296796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.793048 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.310 local terms energy: -146.725486 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -536.837324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168475 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.015 local terms energy: -150.484777 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 19.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -536.170070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.170070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505983 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -144.101 Base-Backbone interact. energy: 0.871 local terms energy: -146.849694 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -513.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.257566 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.332 local terms energy: -138.182622 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -463.335783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.335783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.030885 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -130.758 Base-Backbone interact. energy: -0.054 local terms energy: -131.303663 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -471.061447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383809 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.599 local terms energy: -130.397819 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 6.322 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -430.167448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.167448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392562 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -121.175 Base-Backbone interact. energy: 0.362 local terms energy: -131.460557 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 20.225 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -428.194126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.395384 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -114.289 Base-Backbone interact. energy: 0.184 local terms energy: -116.070995 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -34.552 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: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.347802 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.002 local terms energy: -166.771935 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -583.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710189 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.948 local terms energy: -151.616653 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -568.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542924 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.245 local terms energy: -144.111692 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -40.057 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: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.264695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204752 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.021 local terms energy: -154.906413 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 17.940 (S_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: 36 Temperature: 1.100000 Total energy: -519.080175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.080175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845903 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -136.654 Base-Backbone interact. energy: 0.308 local terms energy: -143.862368 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -37.842 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -534.594489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.594489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.417065 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -149.411 Base-Backbone interact. energy: 3.358 local terms energy: -144.233829 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -504.202429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.202429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.146558 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.203 local terms energy: -140.547163 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -455.313411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.197207 (E_RNA) where: Base-Base interactions energy: -341.137 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.141 local terms energy: -125.919687 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 11.884 (S_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: -411.376090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.376090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.415446 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -118.951 Base-Backbone interact. energy: -1.134 local terms energy: -128.189914 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 18.039 (S_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: 36 Temperature: 1.350000 Total energy: -427.273968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.900899 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -124.028 Base-Backbone interact. energy: 1.937 local terms energy: -128.795957 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 12.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -613.113622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.113622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260593 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.000 local terms energy: -161.695732 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -563.759601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127869 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -157.647 Base-Backbone interact. energy: 1.367 local terms energy: -145.474489 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -41.057 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -583.499237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729621 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -164.508 Base-Backbone interact. energy: -1.551 local terms energy: -150.446193 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -43.229 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: 37 Temperature: 1.050000 Total energy: -536.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459841 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.000 local terms energy: -151.331825 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 17.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.706633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.859524 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -137.403 Base-Backbone interact. energy: 0.177 local terms energy: -138.704287 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -507.726063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486754 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -131.725 Base-Backbone interact. energy: 0.044 local terms energy: -144.447209 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -37.621 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -486.839221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725018 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.378 local terms energy: -126.515926 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -458.809327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.809327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.891077 (E_RNA) where: Base-Base interactions energy: -352.311 where: short stacking energy: -138.018 Base-Backbone interact. energy: 0.244 local terms energy: -120.030315 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -411.488832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.488832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.160156 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.124 local terms energy: -108.477594 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -407.887719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.887719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.989816 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.608 local terms energy: -111.244882 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 16.102 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -614.454415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.454415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.831163 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.000 local terms energy: -172.513133 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -565.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270159 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.200 local terms energy: -156.391633 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -41.303 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -582.035557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275939 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.447 local terms energy: -155.476226 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -43.209 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -529.212153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358275 (E_RNA) where: Base-Base interactions energy: -388.187 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.289 local terms energy: -159.882077 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 19.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.449705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855037 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.238 local terms energy: -141.469257 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -39.185 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: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -527.849356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.763917 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.527 local terms energy: -149.254241 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -481.069541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.171973 (E_RNA) where: Base-Base interactions energy: -361.847 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.633 local terms energy: -126.692403 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 8.102 (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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -457.877562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.303393 (E_RNA) where: Base-Base interactions energy: -343.256 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.034 local terms energy: -130.013706 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 15.426 (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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -429.943284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.943284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.013640 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.107 local terms energy: -111.303979 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 13.070 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -404.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.154004 (E_RNA) where: Base-Base interactions energy: -304.600 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.863 local terms energy: -108.690540 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -614.248659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398993 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.042 local terms energy: -162.898309 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.981 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: 39 Temperature: 0.950000 Total energy: -592.647734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813545 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -164.636 Base-Backbone interact. energy: -1.100 local terms energy: -155.626441 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -549.696671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.696671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145249 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -150.901 Base-Backbone interact. energy: 0.419 local terms energy: -149.892288 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -532.882799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.882799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590427 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.001 local terms energy: -154.792478 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 18.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -537.822930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672428 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -152.128 Base-Backbone interact. energy: 1.152 local terms energy: -134.562783 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -525.768994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.768994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.415944 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -143.748 Base-Backbone interact. energy: 0.292 local terms energy: -140.788911 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -466.559911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.559911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.063591 (E_RNA) where: Base-Base interactions energy: -326.882 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.494 local terms energy: -143.687902 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -446.781148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.781148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.960078 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -134.431 Base-Backbone interact. energy: -0.684 local terms energy: -119.210690 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -435.167860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.167860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078236 (E_RNA) where: Base-Base interactions energy: -336.826 where: short stacking energy: -122.357 Base-Backbone interact. energy: 0.107 local terms energy: -109.359491 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 10.910 (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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -390.619818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.619818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.675060 (E_RNA) where: Base-Base interactions energy: -296.855 where: short stacking energy: -110.142 Base-Backbone interact. energy: 1.234 local terms energy: -110.054212 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 15.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.381529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580999 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.000 local terms energy: -161.334707 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -580.375673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612012 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.137 local terms energy: -154.161365 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -552.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669597 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.236 local terms energy: -143.427342 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -537.794479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.794479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831554 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.001 local terms energy: -152.477886 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 19.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -539.674897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.267203 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.076 local terms energy: -142.452253 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -518.596353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.596353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.188324 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -145.690 Base-Backbone interact. energy: 0.834 local terms energy: -143.665523 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -465.711603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.711603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.114280 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -134.343 Base-Backbone interact. energy: 0.908 local terms energy: -120.682240 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 10.403 (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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -453.532273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.532273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981804 (E_RNA) where: Base-Base interactions energy: -325.871 where: short stacking energy: -124.370 Base-Backbone interact. energy: -0.627 local terms energy: -135.483897 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -463.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.553156 (E_RNA) where: Base-Base interactions energy: -342.553 where: short stacking energy: -129.868 Base-Backbone interact. energy: 0.095 local terms energy: -131.094734 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 9.693 (S_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: 40 Temperature: 1.350000 Total energy: -374.203257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.203257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251561 (E_RNA) where: Base-Base interactions energy: -278.803 where: short stacking energy: -104.677 Base-Backbone interact. energy: -1.290 local terms energy: -111.158629 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 17.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -612.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284140 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.239 local terms energy: -163.334674 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.531383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840575 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.809 local terms energy: -159.078066 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -544.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068009 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.402 local terms energy: -139.465099 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -39.173 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: 41 Temperature: 1.050000 Total energy: -535.234392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137839 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -140.420 Base-Backbone interact. energy: 0.353 local terms energy: -138.235083 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 3.903 (S_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: 41 Temperature: 1.100000 Total energy: -527.130590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483133 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.157 local terms energy: -148.878511 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 24.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -536.998381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190244 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -151.622 Base-Backbone interact. energy: 0.714 local terms energy: -141.496679 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -473.359666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.359666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498176 (E_RNA) where: Base-Base interactions energy: -351.111 where: short stacking energy: -131.937 Base-Backbone interact. energy: 0.406 local terms energy: -134.793298 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -464.547578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787211 (E_RNA) where: Base-Base interactions energy: -344.010 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.312 local terms energy: -136.465181 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 16.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -437.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.922944 (E_RNA) where: Base-Base interactions energy: -330.041 where: short stacking energy: -122.957 Base-Backbone interact. energy: 0.337 local terms energy: -119.219045 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 11.247 (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: 41 Temperature: 1.350000 Total energy: -377.242329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.242329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.573752 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -101.193 Base-Backbone interact. energy: -1.739 local terms energy: -121.602163 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 12.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -609.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499643 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -178.497 Base-Backbone interact. energy: -0.000 local terms energy: -157.888911 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -51.755 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -582.604465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811076 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.023 local terms energy: -165.650941 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -536.753060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.753060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068048 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -151.926 Base-Backbone interact. energy: 3.004 local terms energy: -141.364519 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -552.303326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.303326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615112 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.622 local terms energy: -143.426425 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -42.668 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -549.739503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.739503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120614 (E_RNA) where: Base-Base interactions energy: -404.051 where: short stacking energy: -149.244 Base-Backbone interact. energy: 0.489 local terms energy: -146.558370 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -521.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720005 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.861 local terms energy: -150.999765 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 21.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -455.613509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.613509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.262949 (E_RNA) where: Base-Base interactions energy: -347.202 where: short stacking energy: -131.387 Base-Backbone interact. energy: 0.502 local terms energy: -120.562451 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 11.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -458.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.839916 (E_RNA) where: Base-Base interactions energy: -345.884 where: short stacking energy: -132.278 Base-Backbone interact. energy: 0.122 local terms energy: -128.077481 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -442.195717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.195717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.183137 (E_RNA) where: Base-Base interactions energy: -328.586 where: short stacking energy: -126.302 Base-Backbone interact. energy: 0.295 local terms energy: -120.892241 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 6.987 (S_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: 42 Temperature: 1.350000 Total energy: -398.571656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.571656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811503 (E_RNA) where: Base-Base interactions energy: -289.676 where: short stacking energy: -115.387 Base-Backbone interact. energy: 1.111 local terms energy: -124.247076 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -602.757228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838864 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.003 local terms energy: -162.861375 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.612 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -576.289414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618116 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.080 local terms energy: -159.710232 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -45.578 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -551.065548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.065548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284639 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -149.380 Base-Backbone interact. energy: 2.270 local terms energy: -151.206517 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -548.786858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.786858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351727 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.536 local terms energy: -138.079710 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -40.572 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -539.485860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.485860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.073895 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -143.471 Base-Backbone interact. energy: 1.148 local terms energy: -146.115005 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -473.204196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.204196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.895788 (E_RNA) where: Base-Base interactions energy: -352.491 where: short stacking energy: -130.158 Base-Backbone interact. energy: 1.227 local terms energy: -134.632482 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -501.753415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.712132 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.007 local terms energy: -140.490865 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 21.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -478.306311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.306311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653780 (E_RNA) where: Base-Base interactions energy: -352.857 where: short stacking energy: -139.287 Base-Backbone interact. energy: 2.914 local terms energy: -138.710570 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -406.892722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.892722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.392936 (E_RNA) where: Base-Base interactions energy: -318.357 where: short stacking energy: -114.378 Base-Backbone interact. energy: -1.179 local terms energy: -91.856461 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -410.247204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.247204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.177847 (E_RNA) where: Base-Base interactions energy: -308.884 where: short stacking energy: -116.093 Base-Backbone interact. energy: 0.507 local terms energy: -110.801067 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 8.931 (S_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: 44 Temperature: 0.900000 Total energy: -593.549088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844834 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.294 local terms energy: -164.141955 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -609.155970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242132 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.016660 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -565.007666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355944 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.316 local terms energy: -145.125506 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -540.756684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119375 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.495 local terms energy: -137.052979 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -520.087040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.087040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.187612 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -146.538 Base-Backbone interact. energy: 2.744 local terms energy: -133.042274 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -40.267 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -484.955252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.955252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.065400 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -141.314 Base-Backbone interact. energy: 0.585 local terms energy: -136.532650 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 10.110 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -523.743534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.804758 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.001 local terms energy: -140.877035 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 20.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -463.193876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.193876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.441492 (E_RNA) where: Base-Base interactions energy: -337.510 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.274 local terms energy: -135.657487 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 10.248 (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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -431.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.119674 (E_RNA) where: Base-Base interactions energy: -317.904 where: short stacking energy: -120.770 Base-Backbone interact. energy: 7.402 local terms energy: -135.617865 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -390.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.077808 (E_RNA) where: Base-Base interactions energy: -291.008 where: short stacking energy: -95.195 Base-Backbone interact. energy: 1.051 local terms energy: -107.120782 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -591.217972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275951 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.003 local terms energy: -154.026897 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -611.943474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.943474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205001 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.602467 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -549.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302080 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -156.382 Base-Backbone interact. energy: -1.055 local terms energy: -134.791662 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -557.978148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475068 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.023 local terms energy: -145.851384 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -537.243579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728074 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -148.838 Base-Backbone interact. energy: 0.729 local terms energy: -136.651809 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -513.842580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.842580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015950 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -152.600 Base-Backbone interact. energy: 1.199 local terms energy: -135.551428 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 19.173 (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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -492.705021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.636119 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -142.224 Base-Backbone interact. energy: 0.783 local terms energy: -127.239553 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -463.508076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.508076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.196716 (E_RNA) where: Base-Base interactions energy: -344.791 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.023 local terms energy: -129.382307 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -410.281639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.281639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.982063 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.593 local terms energy: -112.858921 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -405.264573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.264573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.004128 (E_RNA) where: Base-Base interactions energy: -299.990 where: short stacking energy: -110.328 Base-Backbone interact. energy: 3.973 local terms energy: -121.987518 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 12.740 (S_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: -615.002144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.179016 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.001 local terms energy: -170.092085 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -586.009074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.009074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588883 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.664538 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.473 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -562.607451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083709 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -158.408 Base-Backbone interact. energy: 0.651 local terms energy: -151.404914 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -545.913971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158605 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.675 local terms energy: -141.910791 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -43.251 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -525.544513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227818 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -138.532 Base-Backbone interact. energy: 0.061 local terms energy: -136.380107 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -514.737775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.737775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958512 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.015 local terms energy: -136.076508 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 22.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -481.076342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.754504 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.118 local terms energy: -123.033898 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -471.419170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.419170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930438 (E_RNA) where: Base-Base interactions energy: -354.180 where: short stacking energy: -138.109 Base-Backbone interact. energy: 7.283 local terms energy: -140.033515 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 15.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -419.695409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.695409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.766436 (E_RNA) where: Base-Base interactions energy: -303.709 where: short stacking energy: -112.411 Base-Backbone interact. energy: -1.237 local terms energy: -123.820404 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 9.071 (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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -413.728658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.030372 (E_RNA) where: Base-Base interactions energy: -289.926 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.549 local terms energy: -134.555653 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 11.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -611.119786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.323842 (E_RNA) where: Base-Base interactions energy: -452.412 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.416039 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -594.404652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797677 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.042 local terms energy: -159.793245 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.466 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -548.864357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376079 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -149.460 Base-Backbone interact. energy: 4.989 local terms energy: -145.150396 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -542.684466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097034 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.405 local terms energy: -145.873093 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -535.039716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.313475 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -140.657 Base-Backbone interact. energy: 2.471 local terms energy: -154.534665 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -38.600 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -479.462405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.462405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.631458 (E_RNA) where: Base-Base interactions energy: -365.885 where: short stacking energy: -137.200 Base-Backbone interact. energy: 0.928 local terms energy: -123.675330 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 9.169 (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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -515.236653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.236653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176147 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.005 local terms energy: -142.379571 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 20.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -482.144894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.866422 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.224 local terms energy: -140.000461 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -38.025 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -432.065951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.065951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602479 (E_RNA) where: Base-Base interactions energy: -326.356 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.560 local terms energy: -113.686150 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 8.537 (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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -418.685395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.685395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.720379 (E_RNA) where: Base-Base interactions energy: -308.612 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.580 local terms energy: -116.527813 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -37.461 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -609.730721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.730721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095128 (E_RNA) where: Base-Base interactions energy: -449.497 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.001 local terms energy: -160.970382 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -593.988974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429751 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -166.755773 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.884 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -557.806261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184162 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.944 local terms energy: -144.206205 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -536.431450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.937974 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -148.353 Base-Backbone interact. energy: 0.651 local terms energy: -129.151642 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -39.085 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.346750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.719299 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -147.519 Base-Backbone interact. energy: -1.456 local terms energy: -133.806739 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -496.183201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.183201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.502832 (E_RNA) where: Base-Base interactions energy: -357.049 where: short stacking energy: -140.863 Base-Backbone interact. energy: 0.349 local terms energy: -149.884774 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -474.446920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.446920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685130 (E_RNA) where: Base-Base interactions energy: -342.706 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.675 local terms energy: -138.304818 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -506.645364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.645364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378761 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.010 local terms energy: -144.457639 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 19.733 (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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -412.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.839617 (E_RNA) where: Base-Base interactions energy: -297.378 where: short stacking energy: -110.481 Base-Backbone interact. energy: 0.533 local terms energy: -126.995125 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 11.355 (S_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: 48 Temperature: 1.350000 Total energy: -445.471344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.471344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.020312 (E_RNA) where: Base-Base interactions energy: -326.852 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.970 local terms energy: -133.198424 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 15.549 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -604.035209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271810 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.043 local terms energy: -153.096591 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -51.320 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -601.247343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301772 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.125 local terms energy: -162.880493 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -560.020166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587746 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -150.051 Base-Backbone interact. energy: -1.307 local terms energy: -152.500811 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -40.785 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -541.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797564 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -153.775 Base-Backbone interact. energy: 0.875 local terms energy: -131.527807 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.543 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -543.794036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530320 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.649 local terms energy: -156.253004 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -493.701183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456930 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.290 local terms energy: -142.614803 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -482.321568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.321568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.092148 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.557 local terms energy: -130.354545 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -452.162830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.162830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.257734 (E_RNA) where: Base-Base interactions energy: -335.426 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.496 local terms energy: -128.335529 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -497.339499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.339499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.430727 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.026 local terms energy: -141.054566 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 21.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -471.321338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.720747 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.455 local terms energy: -127.158684 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401964 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.041 local terms energy: -161.294739 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -605.351820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593289 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.004 local terms energy: -158.966895 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -559.495120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801043 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -152.195 Base-Backbone interact. energy: 0.537 local terms energy: -150.638758 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -534.157217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349404 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -143.242 Base-Backbone interact. energy: 2.260 local terms energy: -132.087910 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -41.851 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -538.264462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929440 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -152.500 Base-Backbone interact. energy: 11.386 local terms energy: -149.538732 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -43.837 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: 50 Temperature: 1.150000 Total energy: -479.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.166865 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.825 local terms energy: -134.948966 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 13.307 (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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -438.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.546430 (E_RNA) where: Base-Base interactions energy: -330.716 where: short stacking energy: -123.637 Base-Backbone interact. energy: 0.774 local terms energy: -119.603897 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 11.019 (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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -456.690062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.133095 (E_RNA) where: Base-Base interactions energy: -343.821 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.627 local terms energy: -127.196732 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 14.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -495.271358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.271358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003314 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.421 local terms energy: -142.775335 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 22.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -482.562661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861788 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -147.313 Base-Backbone interact. energy: -1.341 local terms energy: -130.326310 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 13.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -615.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.130996 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.001 local terms energy: -169.316909 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.423159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580892 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.006 local terms energy: -166.266127 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -551.842802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171252 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -152.388 Base-Backbone interact. energy: 3.607 local terms energy: -145.770911 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -41.968 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -524.347054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.190351 (E_RNA) where: Base-Base interactions energy: -379.555 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.045 local terms energy: -145.589583 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -539.038159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249213 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -150.081 Base-Backbone interact. energy: 0.930 local terms energy: -146.219151 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -489.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.938848 (E_RNA) where: Base-Base interactions energy: -373.753 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.224 local terms energy: -126.659364 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -443.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.371360 (E_RNA) where: Base-Base interactions energy: -328.941 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.023 local terms energy: -124.407504 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 9.927 (S_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: 51 Temperature: 1.250000 Total energy: -508.401863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770439 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.027 local terms energy: -133.785677 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 24.369 (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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -433.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.550769 (E_RNA) where: Base-Base interactions energy: -323.492 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.093 local terms energy: -123.502925 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 11.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -477.821394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.566411 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -141.757 Base-Backbone interact. energy: 1.064 local terms energy: -111.801125 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -610.880486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.880486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189229 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.007 local terms energy: -168.717173 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -598.498779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.498779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803557 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.045 local terms energy: -156.342571 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -49.533 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -560.184125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140743 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -158.812 Base-Backbone interact. energy: 1.792 local terms energy: -146.783129 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -531.828096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.828096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450550 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.616 local terms energy: -146.009958 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -483.140429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.140429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.500021 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.497 local terms energy: -127.772389 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -522.831254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.831254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089756 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.080 local terms energy: -132.891179 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 3.259 (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: 52 Temperature: 1.200000 Total energy: -503.380385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.380385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104668 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -151.441 Base-Backbone interact. energy: 1.032 local terms energy: -140.954811 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 25.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -431.757409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.757409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.908546 (E_RNA) where: Base-Base interactions energy: -322.807 where: short stacking energy: -122.654 Base-Backbone interact. energy: 0.455 local terms energy: -121.556625 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 12.151 (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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -487.317261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.317261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400818 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.348 local terms energy: -124.303786 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -437.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.160946 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.032 local terms energy: -123.272607 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -607.190924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.513734 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.280 local terms energy: -164.154029 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.045915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356812 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.002 local terms energy: -162.623220 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.192 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -543.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917284 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -144.673 Base-Backbone interact. energy: -1.305 local terms energy: -148.195967 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -529.681841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.723036 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.331 local terms energy: -149.083707 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 3.041 (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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -496.515169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.515169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845365 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -141.921 Base-Backbone interact. energy: -0.105 local terms energy: -141.997375 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -520.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675160 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.006 local terms energy: -147.520267 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 26.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -508.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.778021 (E_RNA) where: Base-Base interactions energy: -374.649 where: short stacking energy: -143.409 Base-Backbone interact. energy: 0.334 local terms energy: -138.462247 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 4.758 (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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -501.708117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.708117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.061456 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.550 local terms energy: -134.873397 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -428.639910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.639910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.321498 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -130.252 Base-Backbone interact. energy: 4.907 local terms energy: -115.303584 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -397.413276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.413276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.625742 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -109.753 Base-Backbone interact. energy: 2.002 local terms energy: -109.666932 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 11.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -614.535078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.535078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.621993 (E_RNA) where: Base-Base interactions energy: -451.678 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.001 local terms energy: -162.942929 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.716 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -594.493011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706993 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.001 local terms energy: -166.094791 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -538.145632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888202 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -157.366 Base-Backbone interact. energy: 0.308 local terms energy: -144.103127 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -549.918048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343279 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -149.626 Base-Backbone interact. energy: -1.400 local terms energy: -147.640960 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -531.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253080 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.005 local terms energy: -148.952084 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 26.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -475.765382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.765382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.284068 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -137.027 Base-Backbone interact. energy: -0.110 local terms energy: -124.719958 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -506.292434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.292434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682252 (E_RNA) where: Base-Base interactions energy: -363.972 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.433 local terms energy: -152.277004 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 10.390 (S_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: 54 Temperature: 1.250000 Total energy: -503.382699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.460058 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -138.211 Base-Backbone interact. energy: 0.125 local terms energy: -133.541454 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -457.844154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.844154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.123268 (E_RNA) where: Base-Base interactions energy: -322.637 where: short stacking energy: -122.006 Base-Backbone interact. energy: 0.011 local terms energy: -141.496763 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -40.005 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -447.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.866096 (E_RNA) where: Base-Base interactions energy: -331.093 where: short stacking energy: -129.277 Base-Backbone interact. energy: 2.630 local terms energy: -124.403897 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.767845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.859887 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.003 local terms energy: -164.224872 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.747 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: 55 Temperature: 0.950000 Total energy: -604.870787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986589 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.002 local terms energy: -168.177546 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -536.155492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.832066 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -148.240 Base-Backbone interact. energy: 0.707 local terms energy: -147.076572 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -549.187265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975890 (E_RNA) where: Base-Base interactions energy: -407.123 where: short stacking energy: -153.526 Base-Backbone interact. energy: 0.503 local terms energy: -143.356490 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -521.939853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.939853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923740 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.034 local terms energy: -148.157114 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 25.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -522.100763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637114 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.356 local terms energy: -143.405077 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 12.536 (S_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: 55 Temperature: 1.200000 Total energy: -503.867300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.867300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.573447 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -152.406 Base-Backbone interact. energy: 1.335 local terms energy: -128.078952 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -457.232530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.232530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.157197 (E_RNA) where: Base-Base interactions energy: -332.874 where: short stacking energy: -129.398 Base-Backbone interact. energy: 0.955 local terms energy: -136.389300 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -489.270694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.203968 (E_RNA) where: Base-Base interactions energy: -365.110 where: short stacking energy: -132.239 Base-Backbone interact. energy: -1.328 local terms energy: -124.765419 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -475.055708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.055708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344428 (E_RNA) where: Base-Base interactions energy: -363.849 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.541 local terms energy: -116.954161 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -610.587739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675592 (E_RNA) where: Base-Base interactions energy: -453.254 where: short stacking energy: -177.810 Base-Backbone interact. energy: -0.001 local terms energy: -157.421490 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.070 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -611.970904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224720 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.240 local terms energy: -167.107122 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -548.847048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.847048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525554 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.673 local terms energy: -146.908674 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -539.129054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338017 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.197 local terms energy: -149.940027 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -534.545551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.349736 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.021 local terms energy: -163.003572 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 29.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -503.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429071 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.696 local terms energy: -135.307837 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -500.572116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.572116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779166 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -137.203 Base-Backbone interact. energy: 3.054 local terms energy: -150.746462 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -463.567608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.567608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.603981 (E_RNA) where: Base-Base interactions energy: -357.477 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.556 local terms energy: -116.571627 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 11.036 (S_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: 56 Temperature: 1.300000 Total energy: -530.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.575457 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.483 local terms energy: -139.864185 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -485.632779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.112156 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -134.904 Base-Backbone interact. energy: 3.385 local terms energy: -128.436956 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.769 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -599.186272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.186272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320680 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.089 local terms energy: -156.900024 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.151245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229726 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.114472 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -549.465557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964393 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.964 local terms energy: -143.113946 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -538.163291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928329 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -162.086 Base-Backbone interact. energy: 0.485 local terms energy: -151.999844 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 26.765 (S_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: 57 Temperature: 1.100000 Total energy: -529.604747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.724553 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -146.118 Base-Backbone interact. energy: 0.479 local terms energy: -143.180315 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -36.656 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -513.711675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.711675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643324 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.479 local terms energy: -137.410237 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 10.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -491.042025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.042025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.531719 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -140.946 Base-Backbone interact. energy: 2.949 local terms energy: -139.961225 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -548.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198120 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -153.056 Base-Backbone interact. energy: 4.809 local terms energy: -142.839951 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -43.995 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -482.919274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.919274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.372325 (E_RNA) where: Base-Base interactions energy: -369.991 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.901 local terms energy: -128.528587 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -489.995887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.995887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.045886 (E_RNA) where: Base-Base interactions energy: -366.933 where: short stacking energy: -131.623 Base-Backbone interact. energy: 1.536 local terms energy: -125.649424 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -36.860 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -614.458620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.566469 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.003 local terms energy: -166.407987 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -598.281282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453697 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.001 local terms energy: -162.327581 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -558.893755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593702 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -151.071 Base-Backbone interact. energy: 0.578 local terms energy: -150.753807 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -44.421 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -529.220090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230521 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.375 local terms energy: -147.905971 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 27.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -522.219295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.219295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685666 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.025 local terms energy: -136.050487 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.140951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.140951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517415 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -149.018 Base-Backbone interact. energy: 2.827 local terms energy: -153.640329 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 11.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -555.826941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224474 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.053 local terms energy: -155.195793 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -499.896601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.896601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.646664 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -137.163 Base-Backbone interact. energy: -1.078 local terms energy: -143.935463 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -497.067734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.067734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563908 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -142.397 Base-Backbone interact. energy: 2.405 local terms energy: -137.333417 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -493.577641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.426162 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -132.538 Base-Backbone interact. energy: 10.052 local terms energy: -133.379187 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -613.607287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.607287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.845059 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.002 local terms energy: -167.875809 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -603.526539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708413 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.008 local terms energy: -164.311329 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -556.802818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013894 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.690 local terms energy: -139.510065 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -539.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.410475 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -145.273 Base-Backbone interact. energy: 0.351 local terms energy: -152.444980 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -530.929183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882255 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.011 local terms energy: -144.598706 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 27.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -555.445128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704154 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.362 local terms energy: -135.150941 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -507.260309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.260309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786489 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.639 local terms energy: -130.677016 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -507.043750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.043750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001056 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -147.951 Base-Backbone interact. energy: -1.012 local terms energy: -133.113341 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -485.703903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.703903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.032122 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.895 local terms energy: -133.469531 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -501.151805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.151805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.267167 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.835 local terms energy: -129.590135 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -600.858606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085476 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.050 local terms energy: -155.990000 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.801168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.121470 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.123 local terms energy: -166.595043 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -551.654695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959582 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.084 local terms energy: -139.610077 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -532.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131374 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -142.762 Base-Backbone interact. energy: 4.698 local terms energy: -152.620948 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -561.806149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075379 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -158.672 Base-Backbone interact. energy: 0.544 local terms energy: -143.289388 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -44.258 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -523.023470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877969 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.000 local terms energy: -153.307130 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 25.854 (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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -505.942618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.942618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626708 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -140.539 Base-Backbone interact. energy: -1.859 local terms energy: -140.840667 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.931 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -489.658723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.658723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.680365 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -146.923 Base-Backbone interact. energy: -1.017 local terms energy: -123.164429 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -505.516862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.516862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.915697 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -138.947 Base-Backbone interact. energy: 0.151 local terms energy: -129.493677 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -462.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143173 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.461 local terms energy: -120.805088 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 5.230 (S_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: -602.460409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666147 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.282 local terms energy: -161.068165 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.608 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -599.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216189 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.002 local terms energy: -159.889875 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.515 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: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -564.599118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.599118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838628 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.478 local terms energy: -151.753727 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.928 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: 61 Temperature: 1.050000 Total energy: -580.334179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491051 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.356 local terms energy: -155.670977 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.088 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -524.686560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.091606 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -144.956 Base-Backbone interact. energy: 0.076 local terms energy: -135.490231 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.687 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -521.520993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138356 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.117 local terms energy: -155.502861 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 29.617 (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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -494.564484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.564484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368804 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.845 local terms energy: -143.374241 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -521.692818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.692818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.907222 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.801 local terms energy: -136.168465 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -497.529858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.529858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.787348 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.318 local terms energy: -130.074650 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -492.660510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.969557 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.483 local terms energy: -118.577837 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750657 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.125 local terms energy: -163.271702 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -48.307 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.442898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873907 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.817743 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.954 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -574.948408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247768 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.740 local terms energy: -160.702526 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -560.382678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648144 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -150.428 Base-Backbone interact. energy: 0.796 local terms energy: -160.532584 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -525.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371035 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.283 local terms energy: -138.442057 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -519.136200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.136200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586919 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -159.176 Base-Backbone interact. energy: 0.530 local terms energy: -141.260087 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 27.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -530.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.091649 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -147.220 Base-Backbone interact. energy: 1.149 local terms energy: -145.269928 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -491.716388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221977 (E_RNA) where: Base-Base interactions energy: -361.545 where: short stacking energy: -143.431 Base-Backbone interact. energy: 2.395 local terms energy: -144.071776 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 11.506 (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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -493.111265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.111265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245368 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.503 local terms energy: -131.584046 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -479.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.524509 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -142.709 Base-Backbone interact. energy: 0.044 local terms energy: -131.500571 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -604.066091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306494 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.043 local terms energy: -166.953307 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.973 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.758467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115671 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.246 local terms energy: -164.158398 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -569.981074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050805 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.244 local terms energy: -146.707241 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -44.700 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -552.643618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149549 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.442 local terms energy: -144.650156 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -526.199751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.199751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655838 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.069 local terms energy: -143.306603 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.846883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.846883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.368395 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.740 local terms energy: -137.273005 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 1.522 (S_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: 63 Temperature: 1.200000 Total energy: -522.088925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.088925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559007 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.238 local terms energy: -138.829046 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 26.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -498.112111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.112111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.095854 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.946 local terms energy: -129.934681 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -497.271649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.428328 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -143.344 Base-Backbone interact. energy: 0.677 local terms energy: -127.213945 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -469.576594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138418 (E_RNA) where: Base-Base interactions energy: -354.810 where: short stacking energy: -132.024 Base-Backbone interact. energy: -1.065 local terms energy: -125.263896 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 11.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.509319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602688 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.043 local terms energy: -167.523560 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.470 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -595.186547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.800952 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.575 local terms energy: -159.066648 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.717 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -570.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653822 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -162.325 Base-Backbone interact. energy: 1.827 local terms energy: -135.760571 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -553.952603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409274 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -155.316 Base-Backbone interact. energy: 1.038 local terms energy: -142.773304 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -546.793408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209362 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -149.437 Base-Backbone interact. energy: 0.449 local terms energy: -142.399114 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -523.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777081 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -143.006 Base-Backbone interact. energy: 5.927 local terms energy: -137.984110 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -486.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324028 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.188 local terms energy: -123.511562 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -517.921632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067494 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -157.504 Base-Backbone interact. energy: 1.579 local terms energy: -152.123408 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 27.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -483.424242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.035467 (E_RNA) where: Base-Base interactions energy: -359.178 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.208 local terms energy: -136.649868 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 12.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -499.394854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.129375 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -139.446 Base-Backbone interact. energy: 0.351 local terms energy: -138.165985 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.790 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -615.243606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.349480 (E_RNA) where: Base-Base interactions energy: -450.968 where: short stacking energy: -177.348 Base-Backbone interact. energy: -0.002 local terms energy: -164.380039 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -594.266191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659741 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -173.166 Base-Backbone interact. energy: 2.205 local terms energy: -153.466535 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -596.488489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685459 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.002 local terms energy: -157.673422 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -552.376029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.376029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.782630 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.525 local terms energy: -142.518605 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -543.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101124 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.958 local terms energy: -143.507566 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -521.184264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470176 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.503 local terms energy: -130.963095 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.170120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.170120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285296 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -149.646 Base-Backbone interact. energy: 2.897 local terms energy: -129.987448 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -500.824914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.824914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373521 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -143.768 Base-Backbone interact. energy: 1.718 local terms energy: -139.962760 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -507.460834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609194 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.211 local terms energy: -141.877954 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 27.148 (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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -483.510884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.510884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.963674 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.332 local terms energy: -124.599133 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.013748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.013748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209404 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.001 local terms energy: -167.377596 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -51.495 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.604985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.604985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719211 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -169.111 Base-Backbone interact. energy: 0.659 local terms energy: -170.509691 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -51.916 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -596.275292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990567 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.002 local terms energy: -162.929126 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -547.259465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744515 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -144.756 Base-Backbone interact. energy: -1.033 local terms energy: -147.195808 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 2.485 (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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -544.489331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601667 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.503 local terms energy: -149.346410 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -521.233408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150624 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -146.270 Base-Backbone interact. energy: 2.464 local terms energy: -138.095163 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 2.917 (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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -523.447124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.447124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547998 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.366 local terms energy: -137.818401 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -499.394884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733418 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -139.787 Base-Backbone interact. energy: 1.395 local terms energy: -130.098718 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -38.896 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -466.114848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249096 (E_RNA) where: Base-Base interactions energy: -346.763 where: short stacking energy: -134.815 Base-Backbone interact. energy: 1.088 local terms energy: -129.350243 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -502.849878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446068 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.002 local terms energy: -140.828302 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 27.596 (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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -609.105635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.258899 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.001 local terms energy: -162.820409 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.962 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: 67 Temperature: 0.950000 Total energy: -606.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562721 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.001 local terms energy: -160.000939 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -585.935869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285865 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.050 local terms energy: -161.052541 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -550.288940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.288940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454560 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -155.650 Base-Backbone interact. energy: 0.085 local terms energy: -132.661720 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.497 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -539.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.945932 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.087 local terms energy: -146.926043 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -520.714963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283881 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.411 local terms energy: -139.935389 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -511.088275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537350 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.375 local terms energy: -134.985583 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -511.683564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.867069 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.210 local terms energy: -135.559617 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -499.860392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.862394 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.732 local terms energy: -132.743486 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -41.373 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -490.957543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.957543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136962 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.585 local terms energy: -130.557462 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 31.179 (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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.743061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445856 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.001 local terms energy: -160.764650 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -604.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.019502 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.041 local terms energy: -163.488837 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -596.828733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907604 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.018 local terms energy: -154.931992 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -551.842188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056429 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.851 local terms energy: -148.672967 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -536.900120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308352 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -147.930 Base-Backbone interact. energy: 0.215 local terms energy: -138.496127 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -522.125794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.414086 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -147.318 Base-Backbone interact. energy: 1.059 local terms energy: -150.318178 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 13.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.501315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.501315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.973064 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.919 local terms energy: -131.422178 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -497.498066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.360138 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.355 local terms energy: -141.521790 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -554.378152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680077 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.008 local terms energy: -150.580408 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -493.169580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.818624 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.001 local terms energy: -144.403492 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 30.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -614.975107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162442 (E_RNA) where: Base-Base interactions energy: -447.494 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.240 local terms energy: -167.429255 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -53.649 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -608.181452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261508 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.001 local terms energy: -163.282842 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -589.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087748 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.269 local terms energy: -156.650394 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -544.685970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121878 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.213 local terms energy: -141.513110 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -533.963885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.871467 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.596 local terms energy: -151.752194 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -519.073925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.409221 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -147.094 Base-Backbone interact. energy: -2.046 local terms energy: -139.694991 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 10.335 (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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -520.724340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.724340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.244164 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.173 local terms energy: -134.731777 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -565.819249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984135 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.020 local terms energy: -146.710810 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.678 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: 69 Temperature: 1.300000 Total energy: -488.233046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337138 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.473 local terms energy: -131.226304 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -483.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889353 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.336 local terms energy: -123.743771 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 28.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.867447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.867447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176536 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -173.162 Base-Backbone interact. energy: 0.051 local terms energy: -168.783302 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.037290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194302 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.003 local terms energy: -167.568651 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.872266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174149 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.002 local terms energy: -165.409458 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -548.323463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942880 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -145.109 Base-Backbone interact. energy: 0.121 local terms energy: -146.810571 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -520.936580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128242 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.278 local terms energy: -145.054829 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -526.885919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740796 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -142.035 Base-Backbone interact. energy: 1.544 local terms energy: -137.042629 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -573.096781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619593 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -164.499 Base-Backbone interact. energy: 0.059 local terms energy: -148.919490 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -496.506300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.705291 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -141.915 Base-Backbone interact. energy: 0.738 local terms energy: -115.292520 where: bonds (distance) C4'-P energy: -8.510 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -486.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.609311 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.589 local terms energy: -122.972385 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -497.309152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961315 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.126 local terms energy: -141.025858 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 31.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -609.239677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.239677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736232 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.000 local terms energy: -176.004775 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.027686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410019 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.006 local terms energy: -162.684393 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -595.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638125 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.005 local terms energy: -164.427236 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -546.167385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347933 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.182 local terms energy: -138.005552 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -513.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.911810 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -148.735 Base-Backbone interact. energy: -1.086 local terms energy: -148.276039 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -581.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046732 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.001 local terms energy: -162.135155 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.736 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.695976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399408 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -141.953 Base-Backbone interact. energy: 5.996 local terms energy: -128.212046 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -505.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.872993 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -135.499 Base-Backbone interact. energy: -0.504 local terms energy: -144.504146 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -499.967837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648778 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -140.264 Base-Backbone interact. energy: 0.838 local terms energy: -139.521359 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -485.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232134 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.013 local terms energy: -124.871248 where: bonds (distance) C4'-P energy: -4.273 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 24.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -614.865713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.050486 (E_RNA) where: Base-Base interactions energy: -448.178 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.004 local terms energy: -166.869086 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.991114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180908 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.004 local terms energy: -164.774996 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.130830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383761 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.007 local terms energy: -153.394856 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -540.651109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950207 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -144.635 Base-Backbone interact. energy: 0.513 local terms energy: -144.648932 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.730 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -580.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859888 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.520 local terms energy: -154.788016 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -520.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431971 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.573 local terms energy: -141.976191 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -534.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.467359 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.415 local terms energy: -132.547184 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -503.324292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.324292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267354 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -138.413 Base-Backbone interact. energy: 0.272 local terms energy: -144.599699 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -495.403052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.457241 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.335 local terms energy: -122.229813 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -489.201083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.201083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.909908 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.501 local terms energy: -129.690574 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 30.709 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.555726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.555726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685512 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -166.117975 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -607.409350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.409350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562690 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.083 local terms energy: -159.252376 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -51.012 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -600.899121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143566 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.018 local terms energy: -159.400149 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.289067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696527 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.280 local terms energy: -152.985498 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -515.077824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772895 (E_RNA) where: Base-Base interactions energy: -372.228 where: short stacking energy: -141.085 Base-Backbone interact. energy: -1.426 local terms energy: -146.118878 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 4.695 (S_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: 73 Temperature: 1.150000 Total energy: -547.768278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.768278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177472 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.770 local terms energy: -140.848926 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.800 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -509.459652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.513988 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -149.175 Base-Backbone interact. energy: 2.825 local terms energy: -136.152356 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 11.054 (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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -506.986283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.986283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877951 (E_RNA) where: Base-Base interactions energy: -386.639 where: short stacking energy: -144.088 Base-Backbone interact. energy: 0.704 local terms energy: -125.943547 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -472.286877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.214972 (E_RNA) where: Base-Base interactions energy: -352.264 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.048 local terms energy: -122.903112 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -483.715490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.715490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899062 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.209 local terms energy: -154.348133 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 31.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.856736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.856736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.984071 (E_RNA) where: Base-Base interactions energy: -448.070 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.123 local terms energy: -162.791591 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -607.252462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.252462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309172 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.124 local terms energy: -168.874354 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -602.442269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694561 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.002 local terms energy: -160.664760 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -50.298 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -584.960748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358744 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -155.272 Base-Backbone interact. energy: 0.497 local terms energy: -160.717551 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -543.088591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.088591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285633 (E_RNA) where: Base-Base interactions energy: -397.100 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.253 local terms energy: -145.932236 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -504.635106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174802 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -146.051 Base-Backbone interact. energy: 0.217 local terms energy: -127.570736 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -502.344211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.344211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195122 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.584 local terms energy: -128.082018 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -500.888976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557439 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.399 local terms energy: -135.806356 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -502.585482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.585482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672173 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -152.915 Base-Backbone interact. energy: 1.135 local terms energy: -144.657828 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 25.087 (S_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: 74 Temperature: 1.350000 Total energy: -478.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.553592 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -133.068 Base-Backbone interact. energy: 1.054 local terms energy: -129.261051 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -608.796267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920683 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.005 local terms energy: -163.448438 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -607.357856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.734435 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.000 local terms energy: -165.138703 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.467 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -592.276599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.276599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646755 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.004 local terms energy: -161.919548 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -48.845 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -593.620907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232385 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.171 local terms energy: -157.537344 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -551.657372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814091 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.420 local terms energy: -143.157543 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -521.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927690 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.816 local terms energy: -130.096620 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -38.302 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -525.634958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883280 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.629 local terms energy: -147.342049 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -511.369251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.140700 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.241 local terms energy: -158.881173 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 26.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -494.973374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.973374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831233 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.298 local terms energy: -132.861298 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -495.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.232940 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.078 local terms energy: -132.359815 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -618.025257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.025257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.036402 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.002 local terms energy: -174.916902 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -599.875525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.065303 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.005 local terms energy: -162.051854 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -600.724911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742747 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.002 local terms energy: -163.059497 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -593.817336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968314 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.002 local terms energy: -149.640585 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -538.868970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890846 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.297 local terms energy: -148.227537 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -534.181896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507714 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -149.688 Base-Backbone interact. energy: -1.006 local terms energy: -140.465060 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.555 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -535.804686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.034724 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.642 local terms energy: -141.601861 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -41.421 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -500.378470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.378470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864127 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.129 local terms energy: -137.816381 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 31.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -496.357818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.357818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247903 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -146.528 Base-Backbone interact. energy: 0.256 local terms energy: -137.028820 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -503.582792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673957 (E_RNA) where: Base-Base interactions energy: -374.502 where: short stacking energy: -134.656 Base-Backbone interact. energy: 3.686 local terms energy: -133.858335 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -37.358 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -612.406506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.541406 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.000 local terms energy: -170.915660 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -609.145200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436086 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.241 local terms energy: -166.043646 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.149289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375683 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.042 local terms energy: -161.507443 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.179 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -592.941012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966589 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.002 local terms energy: -152.597915 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -560.232880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428785 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.267 local terms energy: -150.677331 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -538.992836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758688 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -143.696 Base-Backbone interact. energy: 0.282 local terms energy: -140.994062 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -526.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398803 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -145.357 Base-Backbone interact. energy: 3.285 local terms energy: -145.881334 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -39.372 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -500.070143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.070143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.954831 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.430 local terms energy: -134.091185 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. 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: -493.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085648 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.013 local terms energy: -145.510532 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 27.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -473.804553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411389 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.641 local terms energy: -124.670624 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549266 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.003 local terms energy: -169.859024 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.255398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319296 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.002 local terms energy: -162.769707 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -602.897097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304304 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.007 local terms energy: -169.651002 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.707 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -591.261960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.261960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180628 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.002 local terms energy: -161.539133 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -549.434178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.818858 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.280 local terms energy: -141.184990 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -537.120707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.527907 (E_RNA) where: Base-Base interactions energy: -393.602 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.396 local terms energy: -143.530347 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.719 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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -509.849445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.849445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888950 (E_RNA) where: Base-Base interactions energy: -382.559 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.889 local terms energy: -130.441750 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -498.528767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.528767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905537 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.686 local terms energy: -129.494700 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -515.930288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.930288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670763 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.001 local terms energy: -144.938922 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 26.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -466.222345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.222345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.885509 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -122.706 Base-Backbone interact. energy: -1.217 local terms energy: -132.112303 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.929818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.929818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150519 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -170.504231 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -607.682258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905966 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.001 local terms energy: -164.374508 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -598.212855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336368 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.240 local terms energy: -163.944358 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -552.129047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530729 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.298 local terms energy: -144.332984 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -583.473824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595280 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.486 local terms energy: -152.799723 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -518.007942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792554 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.882 local terms energy: -134.322195 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -36.905 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -512.310897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.953683 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -137.934 Base-Backbone interact. energy: 0.572 local terms energy: -140.036514 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -497.394009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.469357 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.320 local terms energy: -131.677928 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -503.088845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.759437 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.299 local terms energy: -133.180299 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 26.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -477.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403927 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -127.947 Base-Backbone interact. energy: 0.881 local terms energy: -128.084903 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -607.771498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932907 (E_RNA) where: Base-Base interactions energy: -448.279 where: short stacking energy: -176.850 Base-Backbone interact. energy: -0.001 local terms energy: -159.653209 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.175 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -610.985812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010088 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.001 local terms energy: -167.594047 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -565.714655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979761 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.322 local terms energy: -147.607755 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -44.637 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -593.240472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.592613 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.002 local terms energy: -160.077865 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -582.649776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.027930 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.002 local terms energy: -152.945194 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -537.230079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.151899 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -152.971 Base-Backbone interact. energy: 0.970 local terms energy: -137.005295 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -528.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855555 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.525 local terms energy: -143.508424 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -504.408523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.408523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059437 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -150.098 Base-Backbone interact. energy: 1.708 local terms energy: -135.120848 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -486.343816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.178478 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -131.378 Base-Backbone interact. energy: 1.379 local terms energy: -129.045689 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -483.671098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.671098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.506265 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.003 local terms energy: -122.669541 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -3.484 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 24.835 (S_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: 81 Temperature: 0.900000 Total energy: -602.750960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815144 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.001 local terms energy: -154.250200 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -50.806 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -607.326532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855066 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.336391 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -576.653333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710851 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.414 local terms energy: -151.047432 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -46.831 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: 81 Temperature: 1.050000 Total energy: -590.727929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893733 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.043 local terms energy: -157.004877 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.009 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -582.426005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675005 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.002 local terms energy: -146.163893 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.761 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: 81 Temperature: 1.150000 Total energy: -537.916958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211144 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -142.442 Base-Backbone interact. energy: -2.624 local terms energy: -138.984670 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -518.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478394 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -140.389 Base-Backbone interact. energy: 0.126 local terms energy: -135.266293 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -40.369 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -496.281428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722446 (E_RNA) where: Base-Base interactions energy: -365.414 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.400 local terms energy: -139.907757 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 9.441 (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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -496.219543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308209 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -132.950 Base-Backbone interact. energy: 5.975 local terms energy: -137.853843 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -486.414942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111317 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.021 local terms energy: -134.728662 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 25.696 (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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -605.965296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.046434 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.000 local terms energy: -164.362937 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -599.001956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.088949 (E_RNA) where: Base-Base interactions energy: -443.553 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.534894 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -47.154 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -600.134441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349967 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.000 local terms energy: -158.978250 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.030 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -565.344228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612014 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.605 local terms energy: -141.477141 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -535.581656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460340 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.262 local terms energy: -138.896809 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -572.171892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063872 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.000 local terms energy: -146.471226 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.979 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -518.284786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.884590 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.002 local terms energy: -136.808656 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 10.600 (S_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: 82 Temperature: 1.250000 Total energy: -519.870794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.335210 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -151.522 Base-Backbone interact. energy: 0.606 local terms energy: -124.143046 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -39.733 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -512.095243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.663822 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.283 local terms energy: -150.097015 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 25.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -476.182585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.182585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.472482 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -131.530 Base-Backbone interact. energy: 0.584 local terms energy: -128.843247 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -620.737770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.737770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988084 (E_RNA) where: Base-Base interactions energy: -453.852 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.000 local terms energy: -167.145178 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -599.209603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562456 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.003 local terms energy: -165.135897 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -590.650104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089445 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.002 local terms energy: -151.029880 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -576.146948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331141 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.796 local terms energy: -156.503758 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -539.886699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.886699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268295 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -145.368 Base-Backbone interact. energy: 2.343 local terms energy: -142.736725 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -513.839604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.839604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009187 (E_RNA) where: Base-Base interactions energy: -392.256 where: short stacking energy: -149.048 Base-Backbone interact. energy: 0.041 local terms energy: -132.240080 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -560.545197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656247 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -157.639 Base-Backbone interact. energy: 0.537 local terms energy: -145.167595 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -49.905 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -506.168336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.168336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.050921 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.263 local terms energy: -142.747903 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 27.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -510.071920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.071920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.346939 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.038 local terms energy: -127.690299 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -483.726137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.726137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269736 (E_RNA) where: Base-Base interactions energy: -358.163 where: short stacking energy: -133.927 Base-Backbone interact. energy: 0.762 local terms energy: -128.868013 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.184213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.689792 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -173.232 Base-Backbone interact. energy: 0.168 local terms energy: -165.939800 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.839 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -607.239610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713573 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.243 local terms energy: -171.601204 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -573.673747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816162 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.050 local terms energy: -153.649181 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -586.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287797 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.219 local terms energy: -152.139940 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.429 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: 84 Temperature: 1.100000 Total energy: -521.879513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.619499 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.186 local terms energy: -139.903421 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -526.038377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.394188 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -144.051 Base-Backbone interact. energy: 1.241 local terms energy: -135.988549 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -556.157615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540353 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.016 local terms energy: -149.596013 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -497.861439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762858 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.004 local terms energy: -132.424651 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 24.901 (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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -483.920187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.920187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.990971 (E_RNA) where: Base-Base interactions energy: -366.824 where: short stacking energy: -136.313 Base-Backbone interact. energy: 4.085 local terms energy: -123.251917 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -39.301 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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -495.254020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.254020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479484 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -134.363 Base-Backbone interact. energy: 0.784 local terms energy: -129.585493 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -40.414 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.887137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949651 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.001 local terms energy: -167.077380 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -588.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022253 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.202 local terms energy: -156.193919 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -595.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718044 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.001 local terms energy: -156.025042 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.431 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -597.005545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575192 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.005 local terms energy: -157.746239 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -513.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361103 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.536 local terms energy: -144.192465 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -579.306118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639109 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.002 local terms energy: -152.872994 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -525.057605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.341875 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -143.026 Base-Backbone interact. energy: 1.749 local terms energy: -133.172815 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -500.965397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937263 (E_RNA) where: Base-Base interactions energy: -390.556 where: short stacking energy: -161.363 Base-Backbone interact. energy: 0.013 local terms energy: -139.394084 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 28.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -474.514997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.514997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576167 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -138.944 Base-Backbone interact. energy: 2.004 local terms energy: -120.567240 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -490.414581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.414581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044369 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -139.096 Base-Backbone interact. energy: 0.611 local terms energy: -125.288139 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -611.982940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184691 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.575 local terms energy: -172.333939 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -581.193069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493853 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.186 local terms energy: -149.058626 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -597.972017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.153179 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.001 local terms energy: -162.323713 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -589.417535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899104 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.001 local terms energy: -160.207534 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -576.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474874 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.004 local terms energy: -147.570863 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.624 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -513.549538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377959 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.410 local terms energy: -142.293930 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 8.828 (S_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: 86 Temperature: 1.200000 Total energy: -501.615984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.615984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.930940 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.190 local terms energy: -149.880485 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 26.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -517.985138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.890919 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -141.447 Base-Backbone interact. energy: 0.211 local terms energy: -137.313583 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -496.491963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.491963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852873 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.049 local terms energy: -128.218801 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -463.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.502409 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -132.586 Base-Backbone interact. energy: 1.390 local terms energy: -123.081122 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -606.171133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544856 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.001 local terms energy: -171.012731 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.256246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418894 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.008 local terms energy: -166.199524 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -576.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832179 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.327 local terms energy: -153.974496 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -582.930922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329878 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.013 local terms energy: -154.705204 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -584.963909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455425 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.008 local terms energy: -153.117543 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -516.051994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.051994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.853404 (E_RNA) where: Base-Base interactions energy: -379.593 where: short stacking energy: -150.309 Base-Backbone interact. energy: 0.885 local terms energy: -145.455192 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -505.660978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.660978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.318268 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.001 local terms energy: -145.137488 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 26.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -513.541819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.541819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424812 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -140.299 Base-Backbone interact. energy: 3.116 local terms energy: -128.752641 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -512.955816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504602 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -145.682 Base-Backbone interact. energy: 1.556 local terms energy: -130.870491 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 1.549 (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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -471.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956615 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -125.817 Base-Backbone interact. energy: 6.621 local terms energy: -134.976497 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -613.285891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462512 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.491066 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.990195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191319 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.001 local terms energy: -161.247046 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -594.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728736 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.000 local terms energy: -159.933343 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.371 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -562.862600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.862600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136832 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.559 local terms energy: -151.264299 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -585.001836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276335 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.417 local terms energy: -150.271749 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -506.603744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.603744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.251905 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.349 local terms energy: -137.765552 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -500.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.317696 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.420 local terms energy: -137.497875 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 4.368 (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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -502.474443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084451 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.002 local terms energy: -132.786793 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 28.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -483.514884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.514884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.061936 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.368 local terms energy: -125.169054 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -478.910683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.910683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.456417 (E_RNA) where: Base-Base interactions energy: -349.819 where: short stacking energy: -128.851 Base-Backbone interact. energy: 0.574 local terms energy: -134.210805 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -615.181246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.181246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243316 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.032 local terms energy: -168.621051 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -607.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592539 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.001 local terms energy: -164.214214 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.178 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.624889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836843 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.010 local terms energy: -156.004439 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -578.055111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380376 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.290 local terms energy: -151.889146 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -50.054 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: 89 Temperature: 1.100000 Total energy: -557.215681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.489165 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.371 local terms energy: -139.582757 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -499.630995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.122675 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.630 local terms energy: -142.441438 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.492 (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: 89 Temperature: 1.200000 Total energy: -513.744127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567334 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.382 local terms energy: -134.864290 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 11.823 (S_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: 89 Temperature: 1.250000 Total energy: -488.052208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.573126 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.095 local terms energy: -121.587370 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -497.352789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.352789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663975 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.000 local terms energy: -136.442119 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 26.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -476.717546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.717546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620756 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -135.940 Base-Backbone interact. energy: 0.555 local terms energy: -127.549301 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.931588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957869 (E_RNA) where: Base-Base interactions energy: -441.483 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -170.473672 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.550 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -599.733324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935437 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.588 local terms energy: -158.501062 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -587.288784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625786 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.003 local terms energy: -157.841977 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.381 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -584.050706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376467 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.002 local terms energy: -156.486690 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -557.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125370 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.137 local terms energy: -137.262786 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.700 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: 90 Temperature: 1.150000 Total energy: -509.016501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.016501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.907635 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -140.809 Base-Backbone interact. energy: 0.214 local terms energy: -129.393284 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -34.846 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -510.744545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.744545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.855983 (E_RNA) where: Base-Base interactions energy: -378.623 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.549 local terms energy: -132.760640 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -504.947054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.947054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.583220 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.518 local terms energy: -131.070692 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -487.613737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297317 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.180 local terms energy: -116.503907 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -4.001 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 25.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -482.878902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.327749 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -124.799 Base-Backbone interact. energy: 2.128 local terms energy: -125.295626 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -615.038355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085183 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.003 local terms energy: -173.348445 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -52.602 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -598.254708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514285 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.290 local terms energy: -158.165486 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.859 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -593.678723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767881 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.166 local terms energy: -158.158074 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.505 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -600.614931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979559 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.220904 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -559.260149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772694 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.321 local terms energy: -143.495405 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -45.554 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -506.322970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538330 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -140.848 Base-Backbone interact. energy: 2.937 local terms energy: -136.345735 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -489.419391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182749 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.962 local terms energy: -123.855046 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 4.763 (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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -509.676941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.676941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651332 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -145.521 Base-Backbone interact. energy: 0.225 local terms energy: -138.372929 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -487.363443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.363443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925669 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.171 local terms energy: -129.326695 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 26.562 (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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -491.873727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.873727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.233520 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -141.637 Base-Backbone interact. energy: -1.685 local terms energy: -133.682060 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -620.969872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.969872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.098524 (E_RNA) where: Base-Base interactions energy: -448.785 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.042 local terms energy: -172.271717 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.629 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: 92 Temperature: 0.950000 Total energy: -599.258739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319506 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.123 local terms energy: -160.698348 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.614 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.220552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351806 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.001 local terms energy: -148.530350 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -598.586518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825830 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.015 local terms energy: -172.340373 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.850 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -559.018324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325533 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.293 local terms energy: -135.749426 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -522.547850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.547850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420395 (E_RNA) where: Base-Base interactions energy: -388.369 where: short stacking energy: -144.319 Base-Backbone interact. energy: 3.336 local terms energy: -140.755275 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -505.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.869826 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.581 local terms energy: -143.413594 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 12.054 (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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -501.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723057 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -135.332 Base-Backbone interact. energy: 0.348 local terms energy: -125.674774 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -483.760881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.760881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878854 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -145.260 Base-Backbone interact. energy: 1.188 local terms energy: -112.716014 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -477.520947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847170 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.086 local terms energy: -117.773077 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 26.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.707230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.707230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.828476 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.283648 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.769 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -600.777591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982955 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.004 local terms energy: -163.895441 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.904 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.541658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714534 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.005 local terms energy: -160.680602 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -570.540445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949744 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.386 local terms energy: -147.567744 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -588.207694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464577 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.123 local terms energy: -159.646672 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.120 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: 93 Temperature: 1.150000 Total energy: -518.087425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129413 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.052 local terms energy: -144.322950 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -513.704654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.228361 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.669 local terms energy: -130.509538 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -502.665152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.665152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.550780 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -131.351 Base-Backbone interact. energy: 1.936 local terms energy: -126.231852 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -37.983 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -478.490012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870475 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -133.483 Base-Backbone interact. energy: -1.263 local terms energy: -127.315638 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -471.407801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.407801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.008270 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.025 local terms energy: -129.343917 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 27.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -604.557425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.719282 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -172.145900 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -610.347923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.347923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.574518 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.071973 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -570.340819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596357 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.593 local terms energy: -141.339032 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -583.903532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164937 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.593 local terms energy: -155.656473 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -578.109741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302007 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.001 local terms energy: -145.318726 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -49.840 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -510.567047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.567047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420060 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.476 local terms energy: -139.807130 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -509.113170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.113170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811414 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.453 local terms energy: -120.850974 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -526.011629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.011629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280611 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -148.961 Base-Backbone interact. energy: 3.496 local terms energy: -119.249761 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -479.643596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554128 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -146.457 Base-Backbone interact. energy: 1.196 local terms energy: -127.774093 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 25.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -479.237548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.237548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034328 (E_RNA) where: Base-Base interactions energy: -354.737 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.233 local terms energy: -128.504488 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -608.369233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.736974 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.212 local terms energy: -164.467423 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -606.241971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343977 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.001 local terms energy: -168.343523 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -578.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974464 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.361 local terms energy: -160.137289 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -599.580032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801418 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.006 local terms energy: -162.713598 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -567.948082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.948082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365021 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.001 local terms energy: -143.482708 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -510.372606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.372606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663639 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.359 local terms energy: -138.579088 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -521.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719055 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -144.322 Base-Backbone interact. energy: 1.498 local terms energy: -145.752844 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -40.902 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -499.973434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.973434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591729 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.014 local terms energy: -135.079060 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 26.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -506.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082293 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -143.666 Base-Backbone interact. energy: 0.136 local terms energy: -119.351525 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.987 (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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -485.558873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.049847 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -135.237 Base-Backbone interact. energy: 2.837 local terms energy: -128.048992 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -605.504796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759587 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.004 local terms energy: -163.775012 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.255 (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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -603.264696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583454 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.001 local terms energy: -164.764159 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.325687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462966 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.003 local terms energy: -163.830565 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -561.664156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209997 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.407 local terms energy: -147.773133 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -42.845 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -580.554734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780473 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -159.036 Base-Backbone interact. energy: 0.049 local terms energy: -154.925984 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -523.021678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.021678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543691 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.482 local terms energy: -151.607775 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -516.695287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.403401 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -149.913 Base-Backbone interact. energy: 3.431 local terms energy: -119.723190 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -504.650100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.650100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.336180 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.152 local terms energy: -138.033937 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 25.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -498.158552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.158552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.257261 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.612 local terms energy: -132.462754 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -494.034302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952277 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.214 local terms energy: -124.773260 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 5.918 (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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.333344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582474 (E_RNA) where: Base-Base interactions energy: -447.838 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -164.142751 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.777781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087687 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.241 local terms energy: -166.231057 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -593.110137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423559 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.171 local terms energy: -158.991515 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -565.368361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599529 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.407 local terms energy: -152.362274 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -588.472602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650224 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.000 local terms energy: -156.519706 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -515.182464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.182464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164178 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.325 local terms energy: -135.748777 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -510.900595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.900595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395816 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -135.384 Base-Backbone interact. energy: 1.607 local terms energy: -138.966357 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -504.871297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519753 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -125.475 Base-Backbone interact. energy: -2.259 local terms energy: -131.061461 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -41.253 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -493.775635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.775635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642853 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.098 local terms energy: -142.858134 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 32.867 (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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -467.424715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.776446 (E_RNA) where: Base-Base interactions energy: -344.240 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.334 local terms energy: -126.047611 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -611.473789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585335 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.042 local terms energy: -168.463989 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.847667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222690 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.123 local terms energy: -165.191698 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -51.064 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -592.695429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836934 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.195442 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -568.761752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095104 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.458 local terms energy: -149.104044 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -525.010370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.949383 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.246 local terms energy: -153.548784 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 12.939 (S_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: 98 Temperature: 1.150000 Total energy: -573.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026486 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.800 local terms energy: -155.608236 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -509.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.940609 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -134.014 Base-Backbone interact. energy: 2.824 local terms energy: -136.733362 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -498.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096428 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.965 local terms energy: -118.762103 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -491.044084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579130 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.025 local terms energy: -130.043110 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 26.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -480.105130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.163290 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -130.781 Base-Backbone interact. energy: 0.121 local terms energy: -125.146683 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.152030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.152030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520283 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.124 local terms energy: -167.648731 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.396 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.552915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947028 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.003 local terms energy: -162.182050 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -587.828405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045871 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.013 local terms energy: -155.387811 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -564.991861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560218 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.253 local terms energy: -145.982755 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -520.000165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.000165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185515 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.538 local terms energy: -140.021863 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 13.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -557.788691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827162 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.281 local terms energy: -143.430086 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -510.371771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.371771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345423 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.661 local terms energy: -134.053216 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -37.695 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -506.981700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.755230 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.255 local terms energy: -140.608769 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -494.359807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.359807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.982293 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.008 local terms energy: -132.299761 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 28.622 (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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -483.459318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.943636 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -137.574 Base-Backbone interact. energy: 1.995 local terms energy: -116.350816 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.904589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118264 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.000 local terms energy: -170.151627 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -607.296071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.296071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.572023 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.293 local terms energy: -170.323357 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488824 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.003 local terms energy: -154.613275 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -51.076 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -569.395670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566644 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.082 local terms energy: -147.163749 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -44.895 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -576.048515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810797 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -160.597 Base-Backbone interact. energy: 0.231 local terms energy: -156.886975 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -517.268457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060946 (E_RNA) where: Base-Base interactions energy: -387.304 where: short stacking energy: -152.721 Base-Backbone interact. energy: 1.663 local terms energy: -143.419646 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -534.719671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.333973 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -146.543 Base-Backbone interact. energy: 0.445 local terms energy: -142.557700 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -503.841981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.841981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871900 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.124 local terms energy: -127.631089 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -468.390496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.390496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.114268 (E_RNA) where: Base-Base interactions energy: -345.654 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.705 local terms energy: -126.755224 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -482.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757391 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.002 local terms energy: -140.015037 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 28.089 (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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -610.998478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.067980 (E_RNA) where: Base-Base interactions energy: -449.757 where: short stacking energy: -177.656 Base-Backbone interact. energy: -0.241 local terms energy: -161.069952 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.225 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.778030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105890 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.298 local terms energy: -154.394108 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -588.366468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380667 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.003 local terms energy: -151.525217 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -585.892800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.892800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231985 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -151.063123 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -559.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190932 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.003 local terms energy: -152.221464 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.554 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858304 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -144.631 Base-Backbone interact. energy: 1.857 local terms energy: -142.874341 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.526 (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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -503.601192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941154 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.118 local terms energy: -130.233073 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -503.634428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.195110 (E_RNA) where: Base-Base interactions energy: -375.736 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.565 local terms energy: -130.610451 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -508.305621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543782 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.492 local terms energy: -136.479645 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.238 (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: 101 Temperature: 1.350000 Total energy: -479.692514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882762 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.072 local terms energy: -134.135154 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 26.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.786592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145941 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.124 local terms energy: -161.948164 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.991 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -596.558831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856959 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.009 local terms energy: -157.718885 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.765 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -591.757280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408018 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.006 local terms energy: -158.352556 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.413 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -587.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445608 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.197 local terms energy: -158.315321 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -556.395337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909007 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.051 local terms energy: -145.890717 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -526.524992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017765 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -146.153 Base-Backbone interact. energy: 0.274 local terms energy: -128.014727 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -39.911 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -503.722138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.722138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967499 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -142.704 Base-Backbone interact. energy: 4.889 local terms energy: -131.438592 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 5.245 (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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -505.368206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.368206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.529465 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.466 local terms energy: -141.895388 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -488.464621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582966 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -147.880 Base-Backbone interact. energy: 0.097 local terms energy: -128.363088 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 28.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -504.432689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.251773 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.795 local terms energy: -129.191780 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -41.612 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -609.292084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492516 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.002 local terms energy: -167.614631 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -610.585306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662174 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.765926 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -594.700318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.700318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832048 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.002 local terms energy: -151.767596 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.508930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801071 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.000 local terms energy: -156.586483 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.090 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -574.696952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779858 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.020 local terms energy: -147.534224 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -523.944511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.540388 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.338 local terms energy: -131.241031 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -512.753422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.753422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.650383 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.433 local terms energy: -137.528950 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.825 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -491.246828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100099 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.002 local terms energy: -144.536018 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 26.853 (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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -485.829890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.829890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.048011 (E_RNA) where: Base-Base interactions energy: -368.291 where: short stacking energy: -138.475 Base-Backbone interact. energy: -1.001 local terms energy: -125.756679 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -500.668933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720138 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -137.105 Base-Backbone interact. energy: -1.030 local terms energy: -134.423830 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.051 (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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -602.351238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438458 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.004 local terms energy: -165.686597 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -50.954 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: 104 Temperature: 0.950000 Total energy: -601.397080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691391 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.001 local terms energy: -158.094912 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -47.550 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -598.624541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855693 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.001 local terms energy: -161.157743 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.691 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -591.885428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755122 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.622480 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.668 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -579.827594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.827594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.334957 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.010 local terms energy: -159.484658 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -536.855076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538077 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -150.016 Base-Backbone interact. energy: -1.032 local terms energy: -140.793246 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -507.508672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655252 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.001 local terms energy: -142.050212 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 25.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -508.728852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.623861 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -150.436 Base-Backbone interact. energy: 3.533 local terms energy: -124.860176 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -503.540780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.540780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.444327 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.820 local terms energy: -136.089911 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 3.904 (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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -493.447646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.447646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458409 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.581 local terms energy: -121.958916 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.467238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882880 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.214 local terms energy: -164.104529 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -601.319717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573610 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.049 local terms energy: -163.188737 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -596.720028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041848 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.098603 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -49.412 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -587.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084490 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.003 local terms energy: -159.970325 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -577.997311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554012 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.008 local terms energy: -149.611787 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -536.197616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980202 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.876 local terms energy: -136.530830 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -507.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014926 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.004 local terms energy: -131.163625 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 26.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -520.487573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.839056 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -156.295 Base-Backbone interact. energy: 2.234 local terms energy: -128.564974 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -475.587457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.587457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.529314 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -124.168 Base-Backbone interact. energy: 2.712 local terms energy: -135.191368 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -484.713486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630981 (E_RNA) where: Base-Base interactions energy: -364.237 where: short stacking energy: -142.360 Base-Backbone interact. energy: 1.093 local terms energy: -130.487040 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 8.917 (S_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: 106 Temperature: 0.900000 Total energy: -618.026139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.026139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.201742 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.003 local terms energy: -177.216102 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -589.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065716 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.009 local terms energy: -156.352801 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.018 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -588.021187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089338 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -151.426657 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -585.600185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073879 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.044 local terms energy: -156.719651 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -582.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453775 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -157.975370 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.553 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -529.720442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542735 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -144.025 Base-Backbone interact. energy: -2.243 local terms energy: -137.274720 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 3.822 (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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -520.466911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600677 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -146.651 Base-Backbone interact. energy: 2.410 local terms energy: -128.612429 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -521.883712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.883712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880602 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.009 local terms energy: -149.562161 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 27.997 (S_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: 106 Temperature: 1.300000 Total energy: -493.115571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.115571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.581550 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.314 local terms energy: -128.500148 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.813 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -502.817187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.425717 (E_RNA) where: Base-Base interactions energy: -388.774 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.199 local terms energy: -114.453017 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -4.444 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.187447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510941 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.005 local terms energy: -163.274837 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -610.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.640979 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.002 local terms energy: -164.091263 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.523 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: 107 Temperature: 1.000000 Total energy: -584.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194027 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.001 local terms energy: -148.323870 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.815434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276620 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.415 local terms energy: -156.933321 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -580.410953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839553 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.008 local terms energy: -156.605979 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.725 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466388 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -152.929 Base-Backbone interact. energy: 0.309 local terms energy: -133.529608 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.578 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -536.312661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498522 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -149.264 Base-Backbone interact. energy: 2.691 local terms energy: -139.127120 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -495.389951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.389951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.923099 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.353 local terms energy: -125.490094 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 11.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -513.700098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.700098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822248 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.000 local terms energy: -149.327447 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 27.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -482.040870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.040870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480572 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.366 local terms energy: -119.208268 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -609.420995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735162 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.002 local terms energy: -173.852149 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.203 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -596.321306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403672 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.007 local terms energy: -157.357141 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -595.609387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851310 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.014 local terms energy: -165.100540 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -584.107700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472816 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.043047 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -48.009 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -573.825302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124802 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.016 local terms energy: -154.059944 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -530.643503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.643503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818642 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.786 local terms energy: -141.028832 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -497.264349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001481 (E_RNA) where: Base-Base interactions energy: -363.773 where: short stacking energy: -134.599 Base-Backbone interact. energy: 1.345 local terms energy: -143.573688 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -516.881148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806635 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -138.435 Base-Backbone interact. energy: 0.645 local terms energy: -138.418414 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -500.415525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.415525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254295 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.019 local terms energy: -144.875105 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 26.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -486.513145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.513145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542783 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -126.763 Base-Backbone interact. energy: 1.558 local terms energy: -126.281849 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -603.742479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.742479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781067 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.001 local terms energy: -163.083276 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -597.954472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068908 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.009 local terms energy: -166.860940 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.907 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -600.407626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440686 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.003 local terms energy: -161.175445 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -588.662656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737765 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.006 local terms energy: -165.857645 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -583.526496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929814 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.001 local terms energy: -152.240773 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -539.903229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422373 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -150.662 Base-Backbone interact. energy: 0.862 local terms energy: -141.941259 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -559.122539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333473 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.489 local terms energy: -141.168902 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.330 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: 109 Temperature: 1.250000 Total energy: -509.856326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.856326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.482492 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.011 local terms energy: -139.600511 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 28.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -496.050895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.607674 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.531 local terms energy: -130.935297 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -39.497 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -486.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.633461 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.169 local terms energy: -112.183067 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.324 (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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.310746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572694 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.042 local terms energy: -169.155956 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.129 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -587.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.400645 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.011 local terms energy: -153.926430 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.296 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.649077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738626 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.833687 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -581.749743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931858 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.002 local terms energy: -148.687499 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -583.617134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789192 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.002 local terms energy: -154.476631 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -539.884877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516284 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -144.972 Base-Backbone interact. energy: 2.680 local terms energy: -142.922139 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -551.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439157 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.700 local terms energy: -149.315648 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -491.975832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.975832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.007387 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.003 local terms energy: -125.991974 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 28.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -513.862357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.659731 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.452 local terms energy: -121.182979 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -39.251 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -492.709605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.709605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870405 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -142.576 Base-Backbone interact. energy: 1.591 local terms energy: -124.381327 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.800824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959696 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.002 local terms energy: -165.425878 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -602.228698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329471 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.002 local terms energy: -162.965134 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -590.131234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661966 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.003 local terms energy: -152.161218 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -590.889374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205037 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -156.036382 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.203 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -581.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315545 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.123 local terms energy: -146.042188 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -505.472163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.472163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362268 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -144.563 Base-Backbone interact. energy: 0.047 local terms energy: -122.027764 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -548.697019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987599 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.968 local terms energy: -142.026861 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -45.933 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -509.084808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.769646 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -142.591 Base-Backbone interact. energy: 0.062 local terms energy: -127.262481 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -42.226 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -496.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.887383 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.005 local terms energy: -144.392524 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 26.664 (S_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: 111 Temperature: 1.350000 Total energy: -473.047458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.047458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668450 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.071 local terms energy: -129.112025 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -605.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065170 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -165.266 Base-Backbone interact. energy: 0.436 local terms energy: -164.802821 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -616.640665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.640665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.063053 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -177.271 Base-Backbone interact. energy: -0.575 local terms energy: -167.497111 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.422 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -594.655539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738681 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.001 local terms energy: -163.970089 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -585.919318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191058 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.017 local terms energy: -158.014246 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -584.583047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900488 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.000 local terms energy: -154.094081 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -511.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813483 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.392 local terms energy: -142.466671 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -509.912584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.912584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.015775 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.667 local terms energy: -129.155590 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -541.320867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347379 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.811 local terms energy: -137.487756 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -44.745 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -500.049847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.373628 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -150.642 Base-Backbone interact. energy: 0.479 local terms energy: -118.300069 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 4.324 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -478.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203316 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.040 local terms energy: -134.008815 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 28.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.826233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956937 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.004 local terms energy: -163.472155 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374935 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.001 local terms energy: -161.862453 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -596.529519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595428 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -157.370019 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -598.984130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202901 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -169.925312 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -573.161960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415673 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.001 local terms energy: -149.862628 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -525.339106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.339106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.886582 (E_RNA) where: Base-Base interactions energy: -384.484 where: short stacking energy: -142.627 Base-Backbone interact. energy: 0.882 local terms energy: -142.283954 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -40.775 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -518.224626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.224626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.623605 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -148.706 Base-Backbone interact. energy: -1.248 local terms energy: -122.783034 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.379 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -499.218037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.867210 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.363 local terms energy: -124.517545 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.238 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -535.636948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.636948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963080 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.330 local terms energy: -143.023681 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -46.630 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: 113 Temperature: 1.350000 Total energy: -491.720695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.720695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.871446 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.000 local terms energy: -146.001936 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 29.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -608.869041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.869041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.491710 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -166.302 Base-Backbone interact. energy: 0.032 local terms energy: -169.498556 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.278 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -596.830593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985663 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.001 local terms energy: -157.812838 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -594.080522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110354 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.002 local terms energy: -156.144624 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.795 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -585.671934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852129 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.002 local terms energy: -151.967555 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -587.473487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803539 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.008 local terms energy: -158.631781 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -529.370058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.370058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.994173 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.053 local terms energy: -143.594412 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -41.625 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -509.204122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.204122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745120 (E_RNA) where: Base-Base interactions energy: -389.829 where: short stacking energy: -143.718 Base-Backbone interact. energy: 6.615 local terms energy: -126.531365 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -497.368795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470779 (E_RNA) where: Base-Base interactions energy: -381.020 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.332 local terms energy: -121.119071 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -481.949421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.949421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555458 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.128 local terms energy: -139.118236 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 23.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -536.559109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123103 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.269 local terms energy: -142.168812 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -610.102503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472864 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.003 local terms energy: -166.570642 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.517731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801316 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.608 local terms energy: -160.028244 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.608 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -596.338211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515962 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -155.149715 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.329 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -589.174230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415346 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.007 local terms energy: -154.197797 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -578.954732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452228 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.662 local terms energy: -144.075301 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.770 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -526.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.903759 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.473 local terms energy: -134.090707 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -534.543735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.902664 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -150.974 Base-Backbone interact. energy: -1.238 local terms energy: -135.413196 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -39.242 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -511.875380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811825 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.155 local terms energy: -139.481871 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 3.936 (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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -473.202059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.202059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207169 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -136.779 Base-Backbone interact. energy: 3.087 local terms energy: -133.221787 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 24.005 (S_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: 115 Temperature: 1.350000 Total energy: -524.131816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282307 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.139 local terms energy: -127.014585 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.429389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.429389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541292 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.000 local terms energy: -165.511648 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.611602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.024283 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.052 local terms energy: -161.501862 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.122 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.840954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928966 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.290 local terms energy: -155.881915 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -590.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059478 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.020 local terms energy: -157.386923 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.426 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -585.566798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766619 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.042 local terms energy: -157.355802 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -52.188 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -538.086425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085854 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.443 local terms energy: -140.427931 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -532.337428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.323718 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.387 local terms energy: -144.838686 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.281 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -504.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.084850 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.902 local terms energy: -132.788601 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -536.431111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772987 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.103 local terms energy: -133.115254 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -488.574133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.574133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.405707 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.047 local terms energy: -127.925354 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 22.832 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -605.594672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750511 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.002 local terms energy: -168.471431 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -596.098529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440479 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.930524 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.193 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -595.417710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683907 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.004 local terms energy: -163.364129 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -578.210495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571966 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.280 local terms energy: -155.195519 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.565256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.565256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035561 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.003 local terms energy: -147.584910 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.291358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.291358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917665 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -147.161 Base-Backbone interact. energy: 4.861 local terms energy: -146.012793 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.252 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -521.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.051709 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.103 local terms energy: -147.038015 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 2.210 (S_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: 117 Temperature: 1.250000 Total energy: -542.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675488 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -149.351 Base-Backbone interact. energy: 0.212 local terms energy: -136.351823 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -491.030842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.721479 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -135.492 Base-Backbone interact. energy: 5.532 local terms energy: -123.002022 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.982 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -472.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256766 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -141.510 Base-Backbone interact. energy: 0.984 local terms energy: -128.702733 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 21.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -605.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139934 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.001 local terms energy: -166.419593 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.380340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719844 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.013 local terms energy: -163.991160 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -590.798228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909621 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.213 local terms energy: -157.400645 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -591.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168731 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -160.431801 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450101 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -148.479 Base-Backbone interact. energy: 0.183 local terms energy: -136.113253 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -575.739426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.739426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253438 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.001 local terms energy: -160.538174 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -522.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.703556 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.652 local terms energy: -146.802691 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -537.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.818779 (E_RNA) where: Base-Base interactions energy: -393.887 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.638 local terms energy: -143.293776 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -482.428110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941891 (E_RNA) where: Base-Base interactions energy: -369.517 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.018 local terms energy: -135.406934 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 22.514 (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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -482.935896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.935896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.371169 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -135.665 Base-Backbone interact. energy: 0.398 local terms energy: -127.989370 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.017514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306954 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.002 local terms energy: -165.556199 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -51.129 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.344930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651597 (E_RNA) where: Base-Base interactions energy: -440.414 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.250 local terms energy: -158.217608 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.307 (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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943873 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.006 local terms energy: -157.258423 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -601.093225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.307874 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.001 local terms energy: -163.870742 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -541.061270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.273512 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -144.677 Base-Backbone interact. energy: -1.401 local terms energy: -151.983159 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -573.939375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.414727 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.001 local terms energy: -146.012191 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -522.169319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.169319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.967347 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.109 local terms energy: -127.098369 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -38.922 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -543.624550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837826 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.167 local terms energy: -138.102381 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -44.129 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -491.218533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.218533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.032026 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.033 local terms energy: -131.330400 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 23.813 (S_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: 119 Temperature: 1.350000 Total energy: -471.199663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.540882 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -131.114 Base-Backbone interact. energy: 3.356 local terms energy: -124.304101 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.016729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.164237 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.044 local terms energy: -162.581513 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.148 (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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -604.226751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347038 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.003 local terms energy: -164.812190 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.969948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410596 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -149.198524 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -599.133052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.511720 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.211 local terms energy: -167.221752 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -581.857489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990892 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.002 local terms energy: -151.132658 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.274 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -529.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811538 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -139.042 Base-Backbone interact. energy: 0.355 local terms energy: -147.607768 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -533.278325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.665326 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.025 local terms energy: -131.682476 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -515.196180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669224 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -141.525 Base-Backbone interact. energy: 0.510 local terms energy: -129.148869 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -40.795 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -482.088289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690033 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -129.239 Base-Backbone interact. energy: 0.030 local terms energy: -129.111231 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -40.018 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -483.777830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.258992 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.001 local terms energy: -148.173448 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 27.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -607.733747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.733747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953874 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.244 local terms energy: -167.510370 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.691 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -609.540090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910407 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.000 local terms energy: -172.593446 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.570 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -607.904897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.298360 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.157 local terms energy: -171.239780 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -590.202464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357062 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.128 local terms energy: -156.224661 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -581.816062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964405 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.028 local terms energy: -158.696734 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -541.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046315 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.129 local terms energy: -135.038907 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -47.233 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -534.318280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.318280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896449 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.877 local terms energy: -133.252225 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -39.600 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: 121 Temperature: 1.250000 Total energy: -482.663921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.663921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.533327 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -141.481 Base-Backbone interact. energy: 3.157 local terms energy: -116.689173 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -499.218864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.469115 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.250 local terms energy: -138.614310 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.170 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -493.370082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.726276 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.004 local terms energy: -128.011200 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 27.356 (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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -609.459215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.459215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.635398 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.017 local terms energy: -157.756534 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -594.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905555 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.001 local terms energy: -155.765984 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.521 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -592.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849030 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.164 local terms energy: -154.738669 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.812 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -587.761426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795323 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.280 local terms energy: -156.342597 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -582.279547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746017 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.004 local terms energy: -153.122477 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -554.169807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661820 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.077 local terms energy: -145.502553 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.109 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -524.070746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655717 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.505 local terms energy: -128.628598 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -501.525564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.294680 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -138.760 Base-Backbone interact. energy: 0.887 local terms energy: -124.259205 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -502.162542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943914 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.001 local terms energy: -139.227521 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 26.781 (S_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: 122 Temperature: 1.350000 Total energy: -491.815441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.477318 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -140.212 Base-Backbone interact. energy: 7.040 local terms energy: -130.472843 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -37.244 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -611.105351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.491958 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.971092 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.303213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530262 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.043 local terms energy: -158.505173 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -606.421775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830335 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.003 local terms energy: -163.106245 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -52.656 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -581.869493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956487 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.004 local terms energy: -154.288254 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.607 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -578.111096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589133 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.002 local terms energy: -150.601906 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -549.778741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.778741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037145 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.262 local terms energy: -143.364973 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -536.740159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.676043 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -153.868 Base-Backbone interact. energy: 0.479 local terms energy: -139.510762 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -39.741 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -494.025779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.025779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963755 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.001 local terms energy: -134.462477 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 26.938 (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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -490.005574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.733495 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.844 local terms energy: -118.194896 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -490.509346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710705 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -131.748 Base-Backbone interact. energy: -1.851 local terms energy: -137.831814 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 4.201 (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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -611.810510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.810510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.810510 (E_RNA) where: Base-Base interactions energy: -451.433 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.211 local terms energy: -160.166153 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430945 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.254831 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.650 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -588.924502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074089 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.156 local terms energy: -153.175893 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -594.321522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532942 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.238 local terms energy: -160.672053 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -575.332731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.332731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823394 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.042 local terms energy: -144.746938 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -542.767854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.995465 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.127 local terms energy: -138.650817 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -45.823 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -524.804772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.036351 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.042 local terms energy: -154.716680 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 26.232 (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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -518.239331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697342 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -145.557 Base-Backbone interact. energy: -1.912 local terms energy: -129.661293 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -491.997082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011683 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -131.416 Base-Backbone interact. energy: -0.475 local terms energy: -138.487734 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -492.459409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.399316 (E_RNA) where: Base-Base interactions energy: -362.582 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.570 local terms energy: -133.247850 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -619.670223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.761308 (E_RNA) where: Base-Base interactions energy: -451.378 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.001 local terms energy: -168.382720 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.170914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.170914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.560300 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.004 local terms energy: -162.228426 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -595.509273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834280 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.004 local terms energy: -161.521766 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.503 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.599683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916103 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.042 local terms energy: -164.884570 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.559850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969385 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.590 local terms energy: -148.026866 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.869 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -520.194776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070248 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.003 local terms energy: -157.239792 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 28.875 (S_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: 125 Temperature: 1.200000 Total energy: -544.200948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.200948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.510304 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.034 local terms energy: -139.291263 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -513.100753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.102932 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -145.313 Base-Backbone interact. energy: 2.054 local terms energy: -123.616758 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -40.130 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -505.602200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.602200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366274 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -143.958 Base-Backbone interact. energy: 0.156 local terms energy: -128.506113 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -476.626017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945826 (E_RNA) where: Base-Base interactions energy: -365.832 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.486 local terms energy: -111.628075 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -603.768646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127849 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.018 local terms energy: -167.005545 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.541 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -614.792977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.792977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.856444 (E_RNA) where: Base-Base interactions energy: -454.859 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.003 local terms energy: -159.993927 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.222 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -599.293283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719928 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.575 local terms energy: -165.927775 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419102 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.001 local terms energy: -168.159533 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -569.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390557 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.012 local terms energy: -147.848310 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -520.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900268 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.000 local terms energy: -149.581546 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 26.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -554.341066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523481 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.006 local terms energy: -138.250751 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.321 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -515.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363275 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.203 local terms energy: -131.475299 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -495.758502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.758502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.951573 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -141.557 Base-Backbone interact. energy: 2.284 local terms energy: -121.243876 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -490.525682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582723 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.999 local terms energy: -128.185703 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -606.675528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871157 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -170.528737 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.485 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.380797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.380797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.420799 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.001 local terms energy: -168.060697 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -605.204888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487958 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.365952 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.270 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -581.373121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715064 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.003 local terms energy: -149.619871 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.445 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -582.895160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094173 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.001 local terms energy: -153.806069 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -553.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.591978 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -154.432 Base-Backbone interact. energy: 0.671 local terms energy: -145.092415 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -509.260680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.260680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888563 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.004 local terms energy: -142.539705 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 27.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -501.140297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.140297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.233065 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.609 local terms energy: -134.166141 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -41.550 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -485.692717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.862743 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -130.606 Base-Backbone interact. energy: 1.044 local terms energy: -130.327442 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -494.120974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.120974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.629766 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.032 local terms energy: -125.238817 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -607.803594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918101 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.004 local terms energy: -162.854787 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.263225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.263225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410510 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.024 local terms energy: -164.368591 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.858414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162491 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.321 local terms energy: -160.066781 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -600.298429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012306 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.008 local terms energy: -167.062330 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.166 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -582.125026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409552 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.002 local terms energy: -152.626595 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -552.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223006 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.081 local terms energy: -138.832901 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -518.555946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841732 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -150.872 Base-Backbone interact. energy: 3.912 local terms energy: -126.829018 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 3.286 (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: 128 Temperature: 1.250000 Total energy: -512.144933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.144933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630496 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.001 local terms energy: -143.384217 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 25.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -506.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.954583 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.822 local terms energy: -130.478865 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -465.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237000 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -132.905 Base-Backbone interact. energy: 7.675 local terms energy: -115.578134 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -611.254744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.254744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520461 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.239 local terms energy: -166.757764 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -52.636 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -600.375414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.375414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501277 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.000 local terms energy: -164.464172 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.145904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372094 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.000 local terms energy: -162.823720 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.966764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137208 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.044 local terms energy: -148.700844 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -594.831975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028638 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.002 local terms energy: -160.889213 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -528.712295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424867 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -149.405 Base-Backbone interact. energy: 0.267 local terms energy: -139.766504 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -555.727481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.349029 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.004 local terms energy: -147.259804 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -518.208922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.513746 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.214 local terms energy: -147.814654 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -481.292795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.292795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329994 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.872 local terms energy: -133.996099 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 28.037 (S_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: 129 Temperature: 1.350000 Total energy: -455.583657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.583657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.629563 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.163 local terms energy: -120.526521 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -604.231467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481532 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.001 local terms energy: -165.299135 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.285319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397116 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.001 local terms energy: -168.253686 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -52.942 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -601.991008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527632 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.002 local terms energy: -163.550013 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -591.894627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991533 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.003 local terms energy: -163.809660 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.097 (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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -589.723948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192811 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.000 local terms energy: -166.368169 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -532.101371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.340399 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.083 local terms energy: -135.329929 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -532.807291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406011 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.386 local terms energy: -135.972122 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.164 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: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -550.831633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063196 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -154.840 Base-Backbone interact. energy: 0.719 local terms energy: -137.213770 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -502.457750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.457750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256496 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.000 local terms energy: -132.938738 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 25.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -480.333177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.333177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.710066 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -127.367 Base-Backbone interact. energy: 0.510 local terms energy: -117.389301 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -37.319 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.891505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174439 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.777068 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -600.554375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831630 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.000 local terms energy: -162.006975 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805883 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.003 local terms energy: -162.798043 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.200182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.200182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499023 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.269 local terms energy: -151.515432 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -583.821638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339797 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.548210 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -533.044142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138406 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.514 local terms energy: -127.440617 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.132 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -521.141686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.141686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008396 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -140.731 Base-Backbone interact. energy: 1.103 local terms energy: -144.317431 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.458 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -543.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060648 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -161.172 Base-Backbone interact. energy: -1.067 local terms energy: -137.720329 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -508.630930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333676 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.000 local terms energy: -141.539129 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 25.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -484.315597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199929 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.258 local terms energy: -131.072538 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396825 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.000 local terms energy: -160.704306 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.652 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -598.403529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104136 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.000 local terms energy: -168.342092 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.935051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270354 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.307671 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -590.786183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287777 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.239 local terms energy: -159.527431 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -592.421702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881775 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.122 local terms energy: -162.420322 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -536.289998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.289998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799634 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -152.353 Base-Backbone interact. energy: 2.586 local terms energy: -139.281998 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -558.119357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289220 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.001 local terms energy: -152.241239 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.250 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: 132 Temperature: 1.250000 Total energy: -509.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379843 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -147.954 Base-Backbone interact. energy: 0.062 local terms energy: -135.162820 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -492.172203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.172203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.824990 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -155.702 Base-Backbone interact. energy: 0.141 local terms energy: -126.911541 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 26.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -468.118393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.118393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.281319 (E_RNA) where: Base-Base interactions energy: -350.689 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.521 local terms energy: -118.070417 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.534836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.534836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.678267 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.005 local terms energy: -168.252739 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -45.993 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: 133 Temperature: 0.950000 Total energy: -596.180636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328842 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.602842 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -589.275394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799351 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.001 local terms energy: -158.866688 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.242 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -588.710581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862985 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.221 local terms energy: -154.986927 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -584.577087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843267 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.002 local terms energy: -159.051820 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -570.646980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999530 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -148.773271 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.894 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -534.943071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.943071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362663 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.140 local terms energy: -138.595797 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -500.299144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.843173 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.001 local terms energy: -121.003287 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 26.544 (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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -485.170418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.170418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.855532 (E_RNA) where: Base-Base interactions energy: -363.384 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.279 local terms energy: -122.192230 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -34.070 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -464.267223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.267223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716349 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.154 local terms energy: -119.710826 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -612.421879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.421879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661442 (E_RNA) where: Base-Base interactions energy: -444.415 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.004 local terms energy: -168.242996 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.193 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -606.469131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604672 (E_RNA) where: Base-Base interactions energy: -444.954 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.000 local terms energy: -161.650059 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.291 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526448 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.240 local terms energy: -161.376864 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.525 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -593.124275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.124275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329272 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.000 local terms energy: -154.723366 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -583.799500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311835 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.080 local terms energy: -154.035612 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -574.115991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778515 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.030 local terms energy: -157.072568 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -556.355608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643694 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.327 local terms energy: -146.242002 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -42.922 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: 134 Temperature: 1.250000 Total energy: -495.046897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.046897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045888 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -153.958 Base-Backbone interact. energy: 0.733 local terms energy: -131.374378 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 27.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -509.843686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.843686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567492 (E_RNA) where: Base-Base interactions energy: -373.188 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.855 local terms energy: -136.524350 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -478.603197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.603197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975374 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -133.941 Base-Backbone interact. energy: 0.026 local terms energy: -111.434603 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -611.272271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.272271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.403837 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.041 local terms energy: -170.605262 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.613 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.364617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492703 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -162.404168 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.735603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986883 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.000 local terms energy: -157.867834 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.607253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816617 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.706762 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -580.638941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.161100 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.192 local terms energy: -160.298233 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -550.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930181 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.337 local terms energy: -145.265699 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -570.869792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167000 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.001 local terms energy: -152.587716 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -501.121281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.121281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752998 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.002 local terms energy: -132.364676 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 25.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -519.771079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.771079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430905 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -148.572 Base-Backbone interact. energy: 5.733 local terms energy: -130.517449 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -494.074410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.074410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913812 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -140.779 Base-Backbone interact. energy: 3.309 local terms energy: -135.063397 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -611.657220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958883 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.000 local terms energy: -170.982959 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -599.160935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310187 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.786 local terms energy: -155.854764 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -594.688469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871181 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.003 local terms energy: -158.392357 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -51.394 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -580.794071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254613 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.005 local terms energy: -152.160812 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -573.673797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766543 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.011 local terms energy: -152.650625 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -555.707038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.191383 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -148.224 Base-Backbone interact. energy: 0.088 local terms energy: -151.359679 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -559.338038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623653 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.281 local terms energy: -142.396963 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -48.667 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: 136 Temperature: 1.250000 Total energy: -517.304302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.304302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833803 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -147.994656 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 26.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -490.825510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.825510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.708781 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -131.761 Base-Backbone interact. energy: 1.877 local terms energy: -119.116179 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -466.232195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.232195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085057 (E_RNA) where: Base-Base interactions energy: -347.370 where: short stacking energy: -128.606 Base-Backbone interact. energy: 1.456 local terms energy: -122.171303 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -613.415807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755531 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.000 local terms energy: -170.754539 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -603.794204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327762 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -175.413 Base-Backbone interact. energy: -0.001 local terms energy: -162.231055 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.504574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972413 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.160 local terms energy: -147.130726 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.109829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510352 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.056 local terms energy: -155.572440 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -569.006069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213682 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.247 local terms energy: -143.950802 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -559.460452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808288 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.049 local terms energy: -161.051858 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -549.979389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514327 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.310 local terms energy: -140.688194 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -508.580987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.580987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.087003 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -143.831 Base-Backbone interact. energy: -2.062 local terms energy: -128.817494 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -487.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583902 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.088 local terms energy: -134.719220 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 27.130 (S_DIST_RNA) chem. 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: -478.511075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.511075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915279 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.427 local terms energy: -130.711833 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -610.969490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.143774 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.487710 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.756 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: 138 Temperature: 0.950000 Total energy: -598.726870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014078 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.029276 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.575 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.384497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446628 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.001 local terms energy: -168.027742 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -577.290407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915170 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.013 local terms energy: -154.525118 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.129 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -580.498905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891867 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.005 local terms energy: -147.884753 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.975 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.174929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545946 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.239 local terms energy: -156.165138 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -46.544 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -533.986404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.016696 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -152.361 Base-Backbone interact. energy: 0.139 local terms energy: -137.386379 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -509.538115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.964390 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -140.899 Base-Backbone interact. energy: 2.530 local terms energy: -126.119205 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -502.611577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.611577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.601880 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.008 local terms energy: -128.301581 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 25.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -473.703917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.661218 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.477 local terms energy: -122.509314 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.293666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440382 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.122 local terms energy: -162.749638 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.925809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.925809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036404 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.002 local terms energy: -167.410254 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -596.553471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.553471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782770 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.982060 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.805 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -586.410889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108768 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.002 local terms energy: -146.938218 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -47.646 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -576.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853709 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.010 local terms energy: -145.075179 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -551.185676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433873 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -158.151 Base-Backbone interact. energy: 2.209 local terms energy: -142.077982 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -566.846419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948158 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -140.437776 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -47.695 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -506.638376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.638376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796095 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -152.033 Base-Backbone interact. energy: 0.445 local terms energy: -137.369525 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 25.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -492.996561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.996561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364068 (E_RNA) where: Base-Base interactions energy: -361.718 where: short stacking energy: -132.487 Base-Backbone interact. energy: 3.258 local terms energy: -136.904611 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -492.132127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.132127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026837 (E_RNA) where: Base-Base interactions energy: -359.952 where: short stacking energy: -140.636 Base-Backbone interact. energy: 3.872 local terms energy: -140.946688 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -610.305017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483745 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.007 local terms energy: -168.311770 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.944276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.944276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051508 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.000 local terms energy: -163.739241 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -596.832736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892149 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.010 local terms energy: -155.963370 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.850 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.422785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.566363 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -150.833143 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -583.973557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294653 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -160.293416 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.869 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -544.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715535 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -155.644 Base-Backbone interact. energy: 1.523 local terms energy: -136.541302 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -566.442887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680085 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -138.062319 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.481 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -492.746603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.746603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.238029 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.248 local terms energy: -141.236753 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 27.491 (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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.950733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.950733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.443123 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -138.949 Base-Backbone interact. energy: 3.218 local terms energy: -116.900296 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -454.069901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.069901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239712 (E_RNA) where: Base-Base interactions energy: -348.203 where: short stacking energy: -120.301 Base-Backbone interact. energy: 1.508 local terms energy: -109.544308 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -617.137516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.137516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.203302 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.280 local terms energy: -172.260451 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -612.986702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.206765 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.295 local terms energy: -166.202727 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.373 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -586.634984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974246 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.000 local terms energy: -156.911014 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.707 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.172405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329597 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.280 local terms energy: -154.229248 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.266127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588604 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -155.093428 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -581.513047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670275 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.290 local terms energy: -148.386511 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -527.833713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300114 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -153.536 Base-Backbone interact. energy: 1.806 local terms energy: -126.926263 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -505.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324283 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.696 local terms energy: -139.406519 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -37.722 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: 141 Temperature: 1.300000 Total energy: -499.500214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617762 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.028 local terms energy: -141.163475 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 27.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -450.693487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.202367 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -126.152 Base-Backbone interact. energy: -1.581 local terms energy: -112.665707 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -608.464969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517069 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -176.041 Base-Backbone interact. energy: -0.589 local terms energy: -160.212686 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.142 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.245625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385135 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.000 local terms energy: -160.173922 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -593.330352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808214 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.041 local terms energy: -150.308423 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -591.623688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991155 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.004 local terms energy: -158.970969 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -583.658195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977029 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.001 local terms energy: -152.595726 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.605 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -578.033320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355948 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.007 local terms energy: -159.910364 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.432736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.432736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.111497 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -144.578 Base-Backbone interact. energy: 2.169 local terms energy: -144.705534 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -518.222610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.657950 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -142.405 Base-Backbone interact. energy: 1.235 local terms energy: -134.397392 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -41.043 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -500.290353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.290353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517544 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.001 local terms energy: -147.056238 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 27.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -466.787160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740349 (E_RNA) where: Base-Base interactions energy: -347.225 where: short stacking energy: -130.102 Base-Backbone interact. energy: 0.509 local terms energy: -131.024367 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 10.953 (S_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: 143 Temperature: 0.900000 Total energy: -621.304479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.304479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.354598 (E_RNA) where: Base-Base interactions energy: -451.490 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -169.863415 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -601.243903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382049 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.903730 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.363281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663058 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -170.481 Base-Backbone interact. energy: 1.077 local terms energy: -162.330987 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -586.735844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.735844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840356 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -161.444 Base-Backbone interact. energy: 0.005 local terms energy: -156.678634 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -583.297828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637664 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.001 local terms energy: -149.729881 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.082928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.369170 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.283 local terms energy: -151.852025 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -521.292728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.292728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.620667 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.322 local terms energy: -141.475009 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -524.107463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.798507 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -151.204 Base-Backbone interact. energy: 1.307 local terms energy: -135.309781 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -487.333618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074101 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.047 local terms energy: -140.829299 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 25.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -466.258536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.258536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.359643 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.378 local terms energy: -125.522306 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.407398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.407398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.727935 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.001 local terms energy: -163.425042 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.610 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: 144 Temperature: 0.950000 Total energy: -603.599654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841306 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.001 local terms energy: -162.795386 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.320312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437669 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.003 local terms energy: -163.340765 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -600.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268230 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -159.627643 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -583.039554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187734 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -154.837064 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -577.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987092 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.122 local terms energy: -154.009400 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -532.116704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844373 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -153.443 Base-Backbone interact. energy: 4.004 local terms energy: -135.560249 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -516.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.781747 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.891 local terms energy: -135.033946 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -39.702 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -500.551042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.964418 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.488 local terms energy: -139.857368 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 26.413 (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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -477.794955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.360378 (E_RNA) where: Base-Base interactions energy: -347.135 where: short stacking energy: -132.804 Base-Backbone interact. energy: 2.459 local terms energy: -135.684905 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.691232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.159288 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.165 local terms energy: -169.109002 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.015 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.811659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533080 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.416 local terms energy: -160.287663 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913806 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.000 local terms energy: -158.326026 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859112 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.000 local terms energy: -155.301626 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -575.435079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607526 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.003 local terms energy: -152.264873 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -581.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521376 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.003 local terms energy: -151.041617 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.747 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -541.312655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077344 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -149.353 Base-Backbone interact. energy: 1.646 local terms energy: -148.559578 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -502.238028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.274452 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.001 local terms energy: -140.237892 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 26.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -480.250899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520944 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -130.288 Base-Backbone interact. energy: 0.670 local terms energy: -133.071338 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -487.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.411875 (E_RNA) where: Base-Base interactions energy: -359.933 where: short stacking energy: -131.907 Base-Backbone interact. energy: -1.581 local terms energy: -132.898034 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -600.157489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270738 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.045 local terms energy: -165.185798 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -602.188724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.256239 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.260175 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -599.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506407 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -164.864432 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -593.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104434 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.006 local terms energy: -158.557502 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.317857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.613666 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -164.691 Base-Backbone interact. energy: 0.825 local terms energy: -157.221576 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -573.473237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951981 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.247 local terms energy: -143.995495 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -534.638382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.638382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.304032 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.198 local terms energy: -139.729655 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -508.683734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706720 (E_RNA) where: Base-Base interactions energy: -395.456 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.002 local terms energy: -142.248292 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 29.023 (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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -494.055824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.055824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824111 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -133.564 Base-Backbone interact. energy: -0.796 local terms energy: -126.401925 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -496.695200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.695200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.993715 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -136.770 Base-Backbone interact. energy: 0.252 local terms energy: -135.140789 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -606.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697788 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.004 local terms energy: -170.159587 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.861852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999504 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -154.767134 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.000 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: 147 Temperature: 1.000000 Total energy: -596.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342117 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.004 local terms energy: -156.069323 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.372108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597440 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -150.755300 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.509 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -585.040477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564393 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.131 local terms energy: -163.485155 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -584.605311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754233 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.051 local terms energy: -157.785158 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -539.353657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.353657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.792110 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -147.304 Base-Backbone interact. energy: 1.650 local terms energy: -142.302453 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -516.730046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.760318 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -139.575 Base-Backbone interact. energy: -1.778 local terms energy: -127.402938 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -41.124 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -484.762617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.762617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.070891 (E_RNA) where: Base-Base interactions energy: -383.431 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.091 local terms energy: -130.577232 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 28.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -449.309943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.309943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.607103 (E_RNA) where: Base-Base interactions energy: -343.103 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.946 local terms energy: -109.557890 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 4.297 (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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -605.352058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473560 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.019 local terms energy: -165.007609 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -595.566587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069950 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.211 local terms energy: -153.551928 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -590.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985337 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.002 local terms energy: -154.666573 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.595 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.676306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080909 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.012 local terms energy: -162.431570 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.214 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -585.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695124 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.015 local terms energy: -161.250619 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.334 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: 148 Temperature: 1.150000 Total energy: -567.293005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527406 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -149.168494 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -542.484302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791378 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -149.020 Base-Backbone interact. energy: 0.737 local terms energy: -145.581836 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -510.512908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.169564 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -133.185 Base-Backbone interact. energy: 2.773 local terms energy: -141.610491 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -490.304943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.304943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296197 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.004 local terms energy: -140.080708 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 26.991 (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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -492.001850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.001850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.222110 (E_RNA) where: Base-Base interactions energy: -363.636 where: short stacking energy: -132.521 Base-Backbone interact. energy: 1.287 local terms energy: -133.872313 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.661 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887782 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.002 local terms energy: -168.628621 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.010397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370339 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.005 local terms energy: -172.473068 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -594.493066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744900 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.008 local terms energy: -155.509766 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -51.966 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.658157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910718 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.592 local terms energy: -159.510537 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.651 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -592.730272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082763 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.002 local terms energy: -160.047610 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -556.980331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725076 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -158.793 Base-Backbone interact. energy: 1.659 local terms energy: -143.759877 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -39.894 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -568.762707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131146 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.005 local terms energy: -150.400519 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -503.774306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.774306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.719028 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -137.936 Base-Backbone interact. energy: 0.778 local terms energy: -137.351825 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -39.204 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -499.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126292 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.000 local terms energy: -142.724389 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 25.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -493.033521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.509151 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.650 local terms energy: -128.076457 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 2.476 (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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.377571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.484449 (E_RNA) where: Base-Base interactions energy: -447.044 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -159.439725 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -51.279 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: 150 Temperature: 0.950000 Total energy: -606.893745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.893745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018801 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.088 local terms energy: -165.753359 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -586.954843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968262 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.005 local terms energy: -152.343292 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -49.786 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: 150 Temperature: 1.050000 Total energy: -585.990671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388349 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.000 local terms energy: -153.041348 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.398 (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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -547.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008759 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -151.532 Base-Backbone interact. energy: 0.576 local terms energy: -135.879097 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -582.856559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389358 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.002 local terms energy: -153.967851 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -552.499294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.794103 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.002 local terms energy: -132.696756 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -487.907721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.907721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.062591 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -134.760 Base-Backbone interact. energy: 2.988 local terms energy: -133.893260 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -503.439317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.439317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.268543 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.953 local terms energy: -131.800534 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -500.150264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.798225 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.020 local terms energy: -140.239162 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 27.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -615.331859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.331859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.561816 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.003 local terms energy: -169.859047 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -590.566383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000787 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.005 local terms energy: -156.822399 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -51.867 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.326291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554215 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.001 local terms energy: -164.297814 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -563.301625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734572 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.337 local terms energy: -150.878649 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -586.891052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029487 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.122 local terms energy: -143.537055 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -47.624 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -588.177476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498678 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.002 local terms energy: -166.310934 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -565.284108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464529 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.008 local terms energy: -146.029590 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -514.109874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004346 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.247 local terms energy: -136.005463 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -493.785285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.785285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.589388 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -141.896 Base-Backbone interact. energy: 0.717 local terms energy: -115.810666 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -38.803 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -494.640857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780176 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.003 local terms energy: -132.541997 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 26.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.805985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.805985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880867 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.012 local terms energy: -163.377642 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -592.811771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109479 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.009 local terms energy: -160.795203 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.570 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -604.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455465 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.074 local terms energy: -167.816388 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.809 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: 152 Temperature: 1.050000 Total energy: -565.449640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928176 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -154.901 Base-Backbone interact. energy: 0.055 local terms energy: -148.327263 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -591.367273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640677 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.001 local terms energy: -159.608106 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.121 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -579.076402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639432 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.044 local terms energy: -156.308282 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -552.950930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330283 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.101 local terms energy: -143.149529 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.800 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -525.048385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.048385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745565 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.573 local terms energy: -137.133830 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -497.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170045 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -134.843 Base-Backbone interact. energy: 0.556 local terms energy: -128.865886 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.696 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: 152 Temperature: 1.350000 Total energy: -467.921396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.038315 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.266 local terms energy: -131.509511 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 25.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -605.172623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301962 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.003 local terms energy: -156.230888 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.446369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.752754 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.002 local terms energy: -169.284986 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -590.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102043 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.157 local terms energy: -155.736746 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -586.574501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761611 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.005 local terms energy: -154.100669 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.550 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: 153 Temperature: 1.100000 Total energy: -563.737728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120727 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -155.047 Base-Backbone interact. energy: 0.376 local terms energy: -147.043855 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -44.792 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -577.143270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567745 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.003 local terms energy: -151.057789 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.107 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: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -570.010845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831471 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.032 local terms energy: -155.226505 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -520.975352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833187 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.269 local terms energy: -142.766819 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -500.564796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.564796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201872 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -142.511 Base-Backbone interact. energy: 1.452 local terms energy: -117.946845 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -39.639 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -485.760293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.760293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873907 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.007 local terms energy: -125.671254 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 26.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.788824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.788824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923649 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.000 local terms energy: -164.757422 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -603.561612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797646 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.002 local terms energy: -171.656651 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.703241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.703241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763627 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.004 local terms energy: -157.529262 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -580.378813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781409 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.002 local terms energy: -157.455234 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.270 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -576.823095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137449 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.002 local terms energy: -149.743773 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -557.665719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.065331 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -158.533 Base-Backbone interact. energy: 0.284 local terms energy: -141.824058 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -42.330 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -523.481749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221794 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.752 local terms energy: -129.855680 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -555.734891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418008 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.104 local terms energy: -139.178008 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -492.619401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947786 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -129.309 Base-Backbone interact. energy: -0.297 local terms energy: -137.423509 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -482.023497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556616 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.004 local terms energy: -148.308587 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 27.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.937037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.079208 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.000 local terms energy: -166.566246 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.737 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -604.107431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242317 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.004 local terms energy: -158.654087 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -600.854165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041926 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.002 local terms energy: -165.009777 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -589.832018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170950 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.000 local terms energy: -163.485589 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -46.131 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -581.742059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004189 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.003 local terms energy: -157.624924 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -550.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847252 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.290 local terms energy: -137.316975 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -41.580 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -515.108567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.908458 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -135.545 Base-Backbone interact. energy: -0.994 local terms energy: -134.375905 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -568.184578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457754 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.003 local terms energy: -144.879791 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -48.002 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -497.563570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.784059 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -144.719 Base-Backbone interact. energy: 0.097 local terms energy: -117.364901 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 1.220 (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: 155 Temperature: 1.350000 Total energy: -469.839930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.839930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870911 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.132 local terms energy: -135.730571 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 27.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.893623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.992259 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.289 local terms energy: -162.903264 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.545 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: 156 Temperature: 0.950000 Total energy: -597.611809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.611809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050169 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.002 local terms energy: -155.489578 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.997 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -600.831185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516837 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.000 local terms energy: -168.671641 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -579.596265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881716 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.003 local terms energy: -152.633630 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -46.404 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -585.298150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.493788 (E_RNA) where: Base-Base interactions energy: -436.027 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -149.466221 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.483 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -541.448796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.448796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032089 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.162 local terms energy: -128.915735 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -559.947128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066634 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.158 local terms energy: -144.676921 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.871687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.502835 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.964 local terms energy: -133.997235 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -475.715976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.715976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048671 (E_RNA) where: Base-Base interactions energy: -371.927 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.071 local terms energy: -132.050569 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 28.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -483.327363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.327363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807422 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.427 local terms energy: -123.588968 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 3.480 (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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -600.499361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777147 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.002 local terms energy: -160.361426 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.519 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -606.496698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754086 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.016 local terms energy: -169.638657 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.342813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513780 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -162.002795 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.703 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -596.084614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.084614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179515 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.217 local terms energy: -163.526156 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.426239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827673 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.005 local terms energy: -151.311802 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -575.159347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.159347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469864 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -149.858181 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -549.133995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581270 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -155.221 Base-Backbone interact. energy: 3.164 local terms energy: -142.536049 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -42.610 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -522.758913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.758913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298013 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -147.677 Base-Backbone interact. energy: 4.774 local terms energy: -136.557455 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -474.940265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.940265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510152 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.010 local terms energy: -121.513867 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 27.570 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -460.184936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.184936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.893524 (E_RNA) where: Base-Base interactions energy: -335.550 where: short stacking energy: -132.594 Base-Backbone interact. energy: -1.049 local terms energy: -127.294108 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.726837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.726837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.158343 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.001 local terms energy: -170.848222 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -603.209841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577002 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.001 local terms energy: -170.437424 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -598.650492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815967 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.002 local terms energy: -164.913861 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -52.163 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110771 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.001 local terms energy: -150.527669 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -564.585750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686859 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.003 local terms energy: -144.724452 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -568.442421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717318 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.012 local terms energy: -148.549693 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -537.053729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481360 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.022 local terms energy: -131.575346 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -508.327799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697938 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -139.282 Base-Backbone interact. energy: 1.245 local terms energy: -132.070811 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -41.723 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -457.386381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.020971 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.115 local terms energy: -115.447548 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. 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: -447.998954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.998954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.407370 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.599 local terms energy: -137.711076 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 27.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.030726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112462 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.005 local terms energy: -166.069426 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.435 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.492247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880401 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.001 local terms energy: -168.311384 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -585.054514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.054514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097037 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.150 local terms energy: -152.217244 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.338 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -595.840013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.840013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080783 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.002 local terms energy: -157.884189 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -578.133608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716226 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.000 local terms energy: -148.133778 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -567.767681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926649 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.004 local terms energy: -149.306559 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -535.783302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021417 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.480 local terms energy: -139.111217 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -42.220 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: 159 Temperature: 1.250000 Total energy: -476.702752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.702752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.689165 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -132.608 Base-Backbone interact. energy: 0.918 local terms energy: -113.591834 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -507.093749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.093749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622549 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -136.716 Base-Backbone interact. energy: -1.132 local terms energy: -130.338000 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -40.763 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -440.288750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.288750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.417700 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -136.876 Base-Backbone interact. energy: -0.010 local terms energy: -112.551848 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -1.344 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 26.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -612.585276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718976 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.017 local terms energy: -169.115163 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -52.960 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.259201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887393 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.000 local terms energy: -162.516390 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.545 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -603.334115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.334115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470329 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.042 local terms energy: -166.761731 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.049306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229540 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.216 local terms energy: -155.475359 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.754827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161602 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.004 local terms energy: -162.363051 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -558.412770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715411 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -160.231 Base-Backbone interact. energy: 2.151 local terms energy: -151.110866 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -536.018398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567681 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -153.748 Base-Backbone interact. energy: 0.045 local terms energy: -132.518462 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -463.599891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.599891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.234280 (E_RNA) where: Base-Base interactions energy: -344.791 where: short stacking energy: -120.926 Base-Backbone interact. energy: 1.747 local terms energy: -121.190894 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -512.755043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.755043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.577050 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.552 local terms energy: -140.455905 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -422.563879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.298625 (E_RNA) where: Base-Base interactions energy: -316.070 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.060 local terms energy: -138.040400 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 30.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.522602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.522602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.777389 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.002 local terms energy: -169.067734 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.269776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043393 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.001 local terms energy: -165.758505 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -52.910 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -597.099204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366774 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.001 local terms energy: -160.335803 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.302 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.612651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873369 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.592 local terms energy: -152.086140 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.814 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -574.692876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109615 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.003 local terms energy: -152.254349 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -565.156521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612975 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.065 local terms energy: -153.280551 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -547.260214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611634 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -148.972 Base-Backbone interact. energy: 1.036 local terms energy: -144.313049 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -40.481 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -516.135770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938710 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.050 local terms energy: -143.507134 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -42.344 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: 161 Temperature: 1.300000 Total energy: -469.399064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.399064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997856 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -122.379 Base-Backbone interact. energy: 0.130 local terms energy: -117.093080 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -418.430695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.430695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.684161 (E_RNA) where: Base-Base interactions energy: -342.741 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.049 local terms energy: -104.894105 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 29.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -609.786310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.786310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963028 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.006 local terms energy: -172.819613 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -602.495931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.495931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831395 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.000 local terms energy: -170.166416 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -588.321728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621867 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.013 local terms energy: -163.501931 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -594.578547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727574 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.279 local terms energy: -165.976061 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -48.835 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: 162 Temperature: 1.100000 Total energy: -564.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399532 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.211 local terms energy: -138.805967 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -569.681237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873006 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -151.200482 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -525.671544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935750 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -145.998 Base-Backbone interact. energy: 0.651 local terms energy: -131.548803 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -40.316 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -537.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417579 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -154.374 Base-Backbone interact. energy: 0.523 local terms energy: -130.714012 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.829 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: 162 Temperature: 1.300000 Total energy: -470.709482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.709482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.885265 (E_RNA) where: Base-Base interactions energy: -349.711 where: short stacking energy: -127.494 Base-Backbone interact. energy: 3.412 local terms energy: -125.586770 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. 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: -425.631270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.631270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.996017 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -142.082 Base-Backbone interact. energy: 1.437 local terms energy: -102.899705 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 28.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.342243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.342243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.385453 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.919815 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.087 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -600.604519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884769 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.122 local terms energy: -166.232840 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -593.043329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232446 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.033012 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -571.477893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759049 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.045 local terms energy: -147.316341 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.321406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451208 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.001 local terms energy: -143.866033 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -563.840615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556058 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.008 local terms energy: -146.588249 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -520.293430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623262 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -138.587 Base-Backbone interact. energy: -1.848 local terms energy: -132.142489 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -532.697233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971362 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -151.756 Base-Backbone interact. energy: 0.188 local terms energy: -124.931214 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -42.669 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: 163 Temperature: 1.300000 Total energy: -476.336574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.336574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463102 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -126.952 Base-Backbone interact. energy: 1.862 local terms energy: -121.496170 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -431.273453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.273453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.714535 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.283 local terms energy: -117.639500 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 31.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -612.402543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.951241 (E_RNA) where: Base-Base interactions energy: -448.575 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.000 local terms energy: -164.375725 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -603.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648606 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.000 local terms energy: -163.639997 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -595.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937873 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.228160 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -572.707193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.949642 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.007 local terms energy: -148.754018 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -576.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636684 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.001 local terms energy: -159.051541 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -577.791421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917313 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.007 local terms energy: -157.782992 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.738 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -548.226327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600330 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -157.181 Base-Backbone interact. energy: 1.956 local terms energy: -145.863159 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -504.967972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.967972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139709 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -146.464 Base-Backbone interact. energy: 3.863 local terms energy: -127.801229 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -477.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425895 (E_RNA) where: Base-Base interactions energy: -352.828 where: short stacking energy: -136.183 Base-Backbone interact. energy: -1.064 local terms energy: -126.534645 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -416.074909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.074909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.873887 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.417 local terms energy: -125.790733 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 25.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -617.504072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.504072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.783210 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.009 local terms energy: -173.511922 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -603.463973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617730 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.006 local terms energy: -165.654113 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.076 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: 165 Temperature: 1.000000 Total energy: -608.062617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583911 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.002 local terms energy: -166.638485 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421641 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -146.705659 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.078 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.196006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704534 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.074 local terms energy: -167.811894 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -588.850895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.850895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055221 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.001 local terms energy: -155.248554 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.200 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -546.782907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414468 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.040 local terms energy: -144.666718 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -511.859279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.236496 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -150.073 Base-Backbone interact. energy: 2.448 local terms energy: -127.712958 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.954 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -498.239333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.239333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555795 (E_RNA) where: Base-Base interactions energy: -356.813 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.493 local terms energy: -141.249361 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -426.551565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.551565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.960904 (E_RNA) where: Base-Base interactions energy: -328.680 where: short stacking energy: -126.963 Base-Backbone interact. energy: 0.497 local terms energy: -126.777174 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 28.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -622.913521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.913521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.108944 (E_RNA) where: Base-Base interactions energy: -456.828 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.577 local terms energy: -165.703961 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -602.880022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059137 (E_RNA) where: Base-Base interactions energy: -445.323 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.003 local terms energy: -157.732975 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -591.318348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606125 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.157 local terms energy: -153.223987 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -46.196 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -590.468472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672125 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -150.521890 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -568.296782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680063 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.034 local terms energy: -149.528022 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -579.671916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862368 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.075 local terms energy: -149.069750 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -536.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778669 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.146 local terms energy: -145.689650 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -42.462 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -516.359259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829091 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.011 local terms energy: -133.742253 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.470 (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: 166 Temperature: 1.300000 Total energy: -484.945447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.945447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.287174 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.885 local terms energy: -140.469026 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -427.753799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.753799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.201969 (E_RNA) where: Base-Base interactions energy: -317.280 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.004 local terms energy: -140.993304 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 30.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -620.550644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.550644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.695959 (E_RNA) where: Base-Base interactions energy: -450.014 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.000 local terms energy: -170.681410 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.953594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136626 (E_RNA) where: Base-Base interactions energy: -448.500 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.001 local terms energy: -153.635567 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.466 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -595.201554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552847 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.007 local terms energy: -161.282096 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.467 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -586.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234758 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.003 local terms energy: -156.505609 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.352 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: 167 Temperature: 1.100000 Total energy: -582.492598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.649821 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.005 local terms energy: -158.017440 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -539.610843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014408 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.018 local terms energy: -134.267490 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -562.495689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741965 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.004 local terms energy: -148.284232 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.316 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -496.480892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.351386 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -143.321 Base-Backbone interact. energy: 0.180 local terms energy: -121.533439 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -510.322837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.322837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.047096 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -139.972 Base-Backbone interact. energy: 1.440 local terms energy: -137.456818 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -433.522676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.522676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.910302 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.054 local terms energy: -128.546763 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 25.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -614.773721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.856687 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.000 local terms energy: -175.992688 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -50.820 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: 168 Temperature: 0.950000 Total energy: -604.337468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494459 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.002 local terms energy: -166.376602 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.850948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349324 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.159 local terms energy: -155.314937 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.195718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462325 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.001 local terms energy: -150.269423 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.793519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411760 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.082 local terms energy: -155.126931 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -556.853457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477128 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -156.414 Base-Backbone interact. energy: 1.803 local terms energy: -144.219211 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -48.135 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -580.748545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881222 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.000 local terms energy: -159.074729 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -510.931232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612250 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.666 local terms energy: -125.222560 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -496.855352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261070 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -134.974 Base-Backbone interact. energy: 1.831 local terms energy: -130.324194 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 4.406 (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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -412.470690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.470690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.692514 (E_RNA) where: Base-Base interactions energy: -322.968 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.013 local terms energy: -115.711309 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 26.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.538406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685050 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.042 local terms energy: -165.994509 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -594.586180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772735 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -154.113190 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -593.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725567 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.005 local terms energy: -161.274823 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -584.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340740 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.012 local terms energy: -156.694876 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -580.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708957 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.001 local terms energy: -154.900265 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -587.127361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439423 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.412 local terms energy: -161.178862 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -557.037444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.170729 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.233 local terms energy: -144.817966 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -525.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.571080 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -143.769 Base-Backbone interact. energy: 1.258 local terms energy: -126.625632 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -40.551 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -493.049878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.717034 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -135.738 Base-Backbone interact. energy: 3.992 local terms energy: -136.419294 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -412.209645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.209645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.601099 (E_RNA) where: Base-Base interactions energy: -315.588 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.302 local terms energy: -120.710648 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 24.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -603.847379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039022 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.002 local terms energy: -164.537180 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.362642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.362642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409447 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.509629 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -605.431339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744914 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.003 local terms energy: -164.282307 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -591.896144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195855 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.043 local terms energy: -151.606061 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.300 (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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -584.156743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468507 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.001 local terms energy: -151.630659 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.879 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -582.284657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569674 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.002 local terms energy: -156.390984 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.176 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -561.560751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309522 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.039 local terms energy: -152.961379 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -527.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082432 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -141.530 Base-Backbone interact. energy: -1.213 local terms energy: -133.247781 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -486.826299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.826299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266193 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.927 local terms energy: -119.991194 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -442.868350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.868350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.880959 (E_RNA) where: Base-Base interactions energy: -326.101 where: short stacking energy: -127.321 Base-Backbone interact. energy: -0.665 local terms energy: -138.114470 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 22.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.016040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.016040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045533 (E_RNA) where: Base-Base interactions energy: -442.248 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.001 local terms energy: -168.797314 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -601.593772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641012 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.003 local terms energy: -160.047276 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -598.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114789 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -158.122937 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -584.898084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064767 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.001 local terms energy: -155.623431 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -579.899279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446282 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.123 local terms energy: -155.375334 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.202188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328337 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.164 local terms energy: -155.509563 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -566.872645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.872645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272646 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.005 local terms energy: -140.337687 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -500.321925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.321925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935948 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.502 local terms energy: -129.947366 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -31.911 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.078211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.078211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.619395 (E_RNA) where: Base-Base interactions energy: -370.158 where: short stacking energy: -138.977 Base-Backbone interact. energy: 0.652 local terms energy: -135.112986 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -441.779582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.779582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.073417 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -126.777 Base-Backbone interact. energy: 0.330 local terms energy: -118.082182 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 18.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -613.623599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.623599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.674629 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.001 local terms energy: -169.540906 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -605.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.551895 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.003 local terms energy: -163.271740 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -591.009814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339593 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.001 local terms energy: -152.654515 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743705 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.003 local terms energy: -165.972141 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -584.824437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027559 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.001 local terms energy: -152.401538 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.538119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897089 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.022 local terms energy: -152.298519 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -569.724161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964843 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.002 local terms energy: -151.449113 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -512.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.210089 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.025 local terms energy: -124.661575 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -508.510312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314404 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -138.301 Base-Backbone interact. energy: -1.475 local terms energy: -136.386212 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.483 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -451.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109555 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.102 local terms energy: -126.100933 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 19.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -608.882315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969695 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.001 local terms energy: -163.307130 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.847322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589546 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.001 local terms energy: -165.487185 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.950 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.135209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.448576 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.004 local terms energy: -154.956942 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -593.414899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824156 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.000 local terms energy: -161.209404 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -597.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662799 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -166.383 Base-Backbone interact. energy: 0.485 local terms energy: -161.884240 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -570.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059398 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.009 local terms energy: -145.661596 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.836 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -569.858412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101857 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.004 local terms energy: -147.314264 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -512.226579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618370 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.875 local terms energy: -144.920660 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -484.591793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.591793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.395805 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.679 local terms energy: -125.307604 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -38.357 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -447.570222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.570222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.806079 (E_RNA) where: Base-Base interactions energy: -339.088 where: short stacking energy: -118.123 Base-Backbone interact. energy: 0.400 local terms energy: -123.117853 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.982501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277850 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.001 local terms energy: -174.055255 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -49.676 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044510 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.008 local terms energy: -160.346244 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.612 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.031352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372763 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -171.082 Base-Backbone interact. energy: 0.249 local terms energy: -159.273646 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -587.259246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758084 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.006 local terms energy: -162.051671 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -597.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219291 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.008 local terms energy: -164.750415 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.482 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -577.758914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082736 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.280 local terms energy: -150.183439 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -579.178059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725077 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.588 local terms energy: -154.108200 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.651 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -519.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069001 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.718 local terms energy: -133.694122 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -36.783 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -505.222489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.222489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001738 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -141.686 Base-Backbone interact. energy: 1.813 local terms energy: -133.088010 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.843 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -454.581685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.581685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675439 (E_RNA) where: Base-Base interactions energy: -346.770 where: short stacking energy: -133.027 Base-Backbone interact. energy: 0.109 local terms energy: -131.911646 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 20.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -613.643166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.643166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.777214 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.001 local terms energy: -172.026218 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -601.791787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019933 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.757 local terms energy: -161.003397 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.278675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437021 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -164.711976 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515606 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.002 local terms energy: -151.256453 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -579.772834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978050 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.469 local terms energy: -155.055426 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.515 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: 175 Temperature: 1.150000 Total energy: -573.947297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552304 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.001 local terms energy: -146.314199 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.282 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.330822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884007 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.014 local terms energy: -153.441542 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -525.532002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.532002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672765 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.092 local terms energy: -138.673653 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -39.952 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -490.650077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.076036 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -141.617 Base-Backbone interact. energy: 4.326 local terms energy: -130.463370 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -426.059180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.585767 (E_RNA) where: Base-Base interactions energy: -332.653 where: short stacking energy: -123.888 Base-Backbone interact. energy: -1.551 local terms energy: -116.381543 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 24.527 (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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.614077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868588 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.003 local terms energy: -165.176131 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.716454 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.001 local terms energy: -168.337049 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -52.376 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -601.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.936932 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.626410 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -600.647240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.978297 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.006 local terms energy: -161.023147 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -580.453504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.453504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870723 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.195356 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -582.699778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126933 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.123 local terms energy: -154.615395 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -528.879523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107836 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -145.798 Base-Backbone interact. energy: -1.340 local terms energy: -139.294813 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -567.132420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445007 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.406 local terms energy: -144.067387 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.814 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -445.952989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.169707 (E_RNA) where: Base-Base interactions energy: -348.344 where: short stacking energy: -131.705 Base-Backbone interact. energy: 0.569 local terms energy: -115.394883 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 17.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -490.688764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.688764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.039139 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.858 local terms energy: -113.734323 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -601.184668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.584242 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.001 local terms energy: -161.266802 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -610.325889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644187 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.004 local terms energy: -169.202397 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -601.423484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617818 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -158.805352 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -582.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372165 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.000 local terms energy: -156.768588 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.812410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879143 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.009 local terms energy: -149.073943 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -577.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321513 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.011 local terms energy: -160.229865 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -529.858395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666828 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -146.988 Base-Backbone interact. energy: 0.567 local terms energy: -143.640368 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -40.926 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -567.272125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672982 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.262 local terms energy: -151.166174 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -458.127129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.127129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985165 (E_RNA) where: Base-Base interactions energy: -346.165 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.722 local terms energy: -130.098363 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 18.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -490.075349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.075349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.094131 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -140.815 Base-Backbone interact. energy: 4.667 local terms energy: -131.230315 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.961880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127890 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.002 local terms energy: -163.492553 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -597.148527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427167 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.008 local terms energy: -158.728905 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -599.597022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979702 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.360 local terms energy: -163.061841 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.827100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368653 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.031 local terms energy: -159.329301 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.638 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.697205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903296 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.002 local terms energy: -157.134274 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.658202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999241 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.001 local terms energy: -141.879521 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.665 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -571.434366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801781 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.010 local terms energy: -147.004035 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -517.663460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.663460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697691 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -149.286 Base-Backbone interact. energy: 3.213 local terms energy: -135.549854 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -498.466504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773254 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -135.330 Base-Backbone interact. energy: 0.924 local terms energy: -140.186518 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -438.561187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.061039 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.197 local terms energy: -124.408338 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 16.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -605.375629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704794 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.002 local terms energy: -166.673038 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.555237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855137 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.364948 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -590.549647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776241 (E_RNA) where: Base-Base interactions energy: -437.607 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.292 local terms energy: -152.877398 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -574.744428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171452 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.007 local terms energy: -144.003453 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.948 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -583.225269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535485 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.040 local terms energy: -156.036079 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743354 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.003 local terms energy: -150.929935 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -569.889918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988851 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.002 local terms energy: -149.290521 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -50.062 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -510.916465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.916465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796068 (E_RNA) where: Base-Base interactions energy: -372.375 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.007 local terms energy: -142.414709 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 3.880 (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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -494.961097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.503882 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.508 local terms energy: -120.698247 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -445.001986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.001986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429591 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.713 local terms energy: -130.286174 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 20.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -603.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051962 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.002 local terms energy: -163.871531 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.061 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.485360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636501 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.001 local terms energy: -166.441292 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -586.731792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953920 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.006 local terms energy: -155.758761 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.629264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020025 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -164.897 Base-Backbone interact. energy: 0.069 local terms energy: -159.629238 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.228 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: 180 Temperature: 1.100000 Total energy: -576.105271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421703 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.001 local terms energy: -158.958793 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -597.187145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493003 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.000 local terms energy: -162.495862 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -572.265015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505801 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.041 local terms energy: -151.378346 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -499.915373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.915373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637567 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -140.070 Base-Backbone interact. energy: 0.199 local terms energy: -123.780735 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -484.676278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.676278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.912001 (E_RNA) where: Base-Base interactions energy: -364.651 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.380 local terms energy: -120.881004 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -34.229 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -444.930414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.930414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581376 (E_RNA) where: Base-Base interactions energy: -343.463 where: short stacking energy: -140.115 Base-Backbone interact. energy: 0.013 local terms energy: -124.131100 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 22.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -611.822773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.822773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029920 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.280 local terms energy: -164.952827 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -593.207641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230855 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.001 local terms energy: -151.182324 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -598.962084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513769 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.123 local terms energy: -163.427721 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.508 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -596.916697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.916697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066447 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.028 local terms energy: -160.994537 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -52.622 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -578.893950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590697 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.003 local terms energy: -160.134130 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -574.530748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922974 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.000 local terms energy: -159.726328 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.427 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: 181 Temperature: 1.200000 Total energy: -574.321050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825715 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.598 local terms energy: -154.716276 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.290 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -505.659970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.659970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.010053 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -145.284 Base-Backbone interact. energy: 0.174 local terms energy: -127.211283 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -487.129920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.129920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.163312 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.159 local terms energy: -129.725025 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -438.282284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.282284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.437697 (E_RNA) where: Base-Base interactions energy: -337.935 where: short stacking energy: -130.898 Base-Backbone interact. energy: -0.148 local terms energy: -120.762580 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 19.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -603.244206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501880 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.001 local terms energy: -159.549065 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.917 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -601.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952327 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.016 local terms energy: -165.835794 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -594.626239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817270 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.000 local terms energy: -161.020888 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.167 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -583.573274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858762 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.211 local terms energy: -154.010870 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -583.483851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.584925 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.003 local terms energy: -151.149047 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -588.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570148 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -160.375438 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.856 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -578.806902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065572 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.002 local terms energy: -152.539287 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -526.486957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.943905 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -138.128 Base-Backbone interact. energy: -1.467 local terms energy: -142.063695 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -440.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762755 (E_RNA) where: Base-Base interactions energy: -331.910 where: short stacking energy: -131.952 Base-Backbone interact. energy: 1.472 local terms energy: -129.324708 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 19.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -483.198507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.161126 (E_RNA) where: Base-Base interactions energy: -363.949 where: short stacking energy: -128.979 Base-Backbone interact. energy: 0.748 local terms energy: -122.959303 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 2.963 (S_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: 183 Temperature: 0.900000 Total energy: -598.781899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994249 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.002 local terms energy: -162.913130 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -600.677149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.220812 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.004 local terms energy: -157.058929 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.957 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -600.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514821 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.007 local terms energy: -166.589593 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -596.452165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649340 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.003 local terms energy: -165.142167 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -598.043047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308057 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.007 local terms energy: -162.525612 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -582.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058418 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -162.052214 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -572.784677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295713 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -145.270620 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -448.306149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.209241 (E_RNA) where: Base-Base interactions energy: -336.555 where: short stacking energy: -128.853 Base-Backbone interact. energy: 2.532 local terms energy: -132.186625 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 17.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -515.552271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139637 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -136.170 Base-Backbone interact. energy: -1.327 local terms energy: -137.533893 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -483.617530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.518997 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.714 local terms energy: -122.156161 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.788 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.464252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613460 (E_RNA) where: Base-Base interactions energy: -450.623 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.989072 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.149 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -593.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018852 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.007 local terms energy: -162.771347 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -594.397943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852154 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.002 local terms energy: -157.228930 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -597.372801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630876 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.000 local terms energy: -160.828409 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.484164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897516 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -152.547822 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -581.996350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.026690 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.122 local terms energy: -146.001142 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -562.624147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289182 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.000 local terms energy: -146.619580 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.245 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -455.929782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.929782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.353875 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -134.744 Base-Backbone interact. energy: 2.190 local terms energy: -121.506248 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 17.424 (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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -503.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.979434 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -142.648 Base-Backbone interact. energy: 0.166 local terms energy: -131.641201 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -509.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.942684 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -141.193 Base-Backbone interact. energy: 3.080 local terms energy: -135.096967 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.969 (S_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: -611.921817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971281 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.004 local terms energy: -166.826149 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.285651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.285651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356425 (E_RNA) where: Base-Base interactions energy: -444.596 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.576 local terms energy: -156.184567 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.662198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848385 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.043 local terms energy: -156.797053 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.157 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.745010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088081 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.607 local terms energy: -163.680881 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.140810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549010 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.000 local terms energy: -154.796100 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -576.202723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492334 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.002 local terms energy: -146.567749 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -572.618772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118817 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.002 local terms energy: -148.689314 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -505.239512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020655 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.963 local terms energy: -128.069711 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -445.242219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.242219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.936564 (E_RNA) where: Base-Base interactions energy: -343.380 where: short stacking energy: -122.171 Base-Backbone interact. energy: 0.762 local terms energy: -119.317904 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 16.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -483.942518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.942518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.882855 (E_RNA) where: Base-Base interactions energy: -350.289 where: short stacking energy: -121.195 Base-Backbone interact. energy: 2.212 local terms energy: -138.805281 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 2.940 (S_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: 186 Temperature: 0.900000 Total energy: -605.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462220 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -167.714 Base-Backbone interact. energy: 0.370 local terms energy: -168.463093 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -47.300 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -593.900799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158511 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.167 local terms energy: -154.510605 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.595821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.805138 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -164.689940 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -582.871467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061657 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -150.839725 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -46.597 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -576.359860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532482 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.023 local terms energy: -153.911693 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.219 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -581.740494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908045 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.662964 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -588.729409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904412 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.123 local terms energy: -160.411167 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -527.784886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411738 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.110 local terms energy: -141.347621 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -41.817 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -494.471939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.471939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493923 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -142.158 Base-Backbone interact. energy: -1.876 local terms energy: -119.336724 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -435.295317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.295317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.004478 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -129.168 Base-Backbone interact. energy: 0.918 local terms energy: -124.416318 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 23.709 (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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319848 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -163.978877 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -603.430937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459836 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.000 local terms energy: -161.054112 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -590.543754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.543754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822714 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.000 local terms energy: -154.949754 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.755485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081956 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.042 local terms energy: -156.793980 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.734 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -588.144630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320379 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -157.695339 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.450 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: 187 Temperature: 1.150000 Total energy: -567.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202148 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.001 local terms energy: -148.888878 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -569.109261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.383319 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.012 local terms energy: -156.099058 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -511.482706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.774166 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.300 local terms energy: -117.663982 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -476.349973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.349973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196062 (E_RNA) where: Base-Base interactions energy: -345.495 where: short stacking energy: -130.158 Base-Backbone interact. energy: 3.499 local terms energy: -137.199706 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -442.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207989 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -130.276 Base-Backbone interact. energy: 3.504 local terms energy: -128.610517 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 20.077 (S_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: 188 Temperature: 0.900000 Total energy: -609.737576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944611 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.002 local terms energy: -168.895936 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.267958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.723322 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.002 local terms energy: -170.642313 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -586.378086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638799 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.044 local terms energy: -153.589923 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -45.918 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: 188 Temperature: 1.050000 Total energy: -587.550275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839815 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.123 local terms energy: -162.921061 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -50.906 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -578.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668886 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -148.581505 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -578.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285561 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.001 local terms energy: -148.809496 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.882 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -575.730820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061431 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.291 local terms energy: -142.287440 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -505.571851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.571177 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -137.558 Base-Backbone interact. energy: 1.575 local terms energy: -136.679916 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -478.673594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.673594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214797 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -130.508 Base-Backbone interact. energy: 2.079 local terms energy: -125.044077 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -444.705185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.705185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.997776 (E_RNA) where: Base-Base interactions energy: -340.824 where: short stacking energy: -124.803 Base-Backbone interact. energy: 1.799 local terms energy: -121.973520 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 16.293 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.328806 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.290 local terms energy: -162.989677 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -47.845 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -594.276077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649028 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.000 local terms energy: -160.978031 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -582.932996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.932996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249673 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.006 local terms energy: -154.279593 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -585.949579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253251 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.000 local terms energy: -150.705832 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -581.840221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046033 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.009 local terms energy: -152.777506 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.635 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: 189 Temperature: 1.150000 Total energy: -580.071517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.384926 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -163.005 Base-Backbone interact. energy: 0.006 local terms energy: -151.398884 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.006454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264070 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.001 local terms energy: -144.349837 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -511.748517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.748517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.086966 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.369 local terms energy: -140.071292 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -497.773895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.773895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.576082 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -137.040 Base-Backbone interact. energy: 1.345 local terms energy: -121.097073 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -443.757916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.033224 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -135.827 Base-Backbone interact. energy: 3.628 local terms energy: -115.470015 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 18.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -610.932879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032123 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.001 local terms energy: -165.324433 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.595 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: 190 Temperature: 0.950000 Total energy: -593.836049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952565 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.006 local terms energy: -153.768750 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -598.887320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423042 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.003 local terms energy: -167.308362 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -596.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875059 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.000 local terms energy: -165.278016 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -594.124838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.124838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470473 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -156.746127 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -581.943818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317248 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.589 local terms energy: -152.530978 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -566.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117821 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.002 local terms energy: -148.686851 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -501.935355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297642 (E_RNA) where: Base-Base interactions energy: -379.498 where: short stacking energy: -144.724 Base-Backbone interact. energy: 1.820 local terms energy: -124.619223 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.377 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -501.744823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.341336 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.171 local terms energy: -132.959727 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -434.697731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.697731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.131623 (E_RNA) where: Base-Base interactions energy: -339.475 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.368 local terms energy: -111.288747 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 16.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -601.678544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008972 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.010 local terms energy: -163.234403 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.016 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: 191 Temperature: 0.950000 Total energy: -592.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341022 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -158.550055 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -50.130 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: 191 Temperature: 1.000000 Total energy: -593.142998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379285 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.001 local terms energy: -164.414489 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -590.973856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193984 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -159.420882 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.743 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -586.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829890 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.001 local terms energy: -150.944087 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.021 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: 191 Temperature: 1.150000 Total energy: -589.475299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762848 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.004 local terms energy: -152.974858 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -576.404107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628486 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -152.332640 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.446 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: 191 Temperature: 1.250000 Total energy: -519.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899389 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -141.860 Base-Backbone interact. energy: 1.423 local terms energy: -135.158615 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -494.897039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116077 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.047 local terms energy: -136.505283 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -451.568045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.568045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.091182 (E_RNA) where: Base-Base interactions energy: -342.915 where: short stacking energy: -134.909 Base-Backbone interact. energy: 2.329 local terms energy: -129.505455 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 18.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.585179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850872 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -176.758 Base-Backbone interact. energy: -0.241 local terms energy: -156.542016 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.306 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -604.770315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002202 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.002 local terms energy: -162.482743 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.184120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522296 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.123 local terms energy: -163.062772 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.580 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -587.882767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171158 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.000 local terms energy: -153.099557 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -587.977041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453253 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.007 local terms energy: -166.313709 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.456 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -585.011115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270999 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.009 local terms energy: -156.150291 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.154 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -575.269781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550918 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.000 local terms energy: -154.040133 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -534.408806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848714 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.152 local terms energy: -138.377818 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -490.734900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772317 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.648 local terms energy: -119.291468 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -439.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.751280 (E_RNA) where: Base-Base interactions energy: -324.529 where: short stacking energy: -123.422 Base-Backbone interact. energy: 0.249 local terms energy: -139.471163 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 24.520 (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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.814671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153624 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.167 local terms energy: -169.970452 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.696 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -604.756901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.756901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814879 (E_RNA) where: Base-Base interactions energy: -442.922 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -161.891249 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.285 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: 193 Temperature: 1.000000 Total energy: -591.388127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565073 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.179 local terms energy: -162.884504 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -590.322596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623635 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -159.395377 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -595.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.879079 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.239 local terms energy: -162.266234 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.713 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -583.707342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933592 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.002 local terms energy: -151.238713 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.757 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -577.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223425 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -161.531 Base-Backbone interact. energy: 0.010 local terms energy: -148.656494 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -47.975 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -508.988069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.522613 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.388 local terms energy: -135.796385 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -497.745442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607231 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -137.077 Base-Backbone interact. energy: -1.113 local terms energy: -132.084989 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -441.995113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.903264 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -139.101 Base-Backbone interact. energy: 0.986 local terms energy: -115.959436 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 17.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.563754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906886 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.042 local terms energy: -168.614387 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -51.093 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -597.874453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067673 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.004 local terms energy: -166.312422 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.204 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -598.684884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777598 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.126 local terms energy: -158.214055 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.150 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: 194 Temperature: 1.050000 Total energy: -593.163396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431842 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -158.114322 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -588.581819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771507 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.001 local terms energy: -153.199944 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.629 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.601110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.601110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154994 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.041 local terms energy: -152.931084 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.257 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -566.076553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325682 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -153.004593 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -535.020624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713828 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -150.156 Base-Backbone interact. energy: 1.291 local terms energy: -146.810481 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -499.203857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.203857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.709487 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -137.560 Base-Backbone interact. energy: 0.418 local terms energy: -121.509568 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -426.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.693791 (E_RNA) where: Base-Base interactions energy: -321.851 where: short stacking energy: -120.880 Base-Backbone interact. energy: 0.548 local terms energy: -121.390574 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.488725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.488725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717087 (E_RNA) where: Base-Base interactions energy: -448.698 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.003 local terms energy: -166.015846 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -595.357537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689853 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.289 local terms energy: -156.343187 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.941560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.941560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337737 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.001 local terms energy: -163.427197 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -591.275392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686534 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -167.427237 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -585.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966614 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.005 local terms energy: -152.463875 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.231716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433192 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.002 local terms energy: -142.314578 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -576.341202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.341202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745046 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.398113 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -501.565866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.158053 (E_RNA) where: Base-Base interactions energy: -375.103 where: short stacking energy: -135.276 Base-Backbone interact. energy: -1.193 local terms energy: -125.862115 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -514.825026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.825026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.132432 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -150.714 Base-Backbone interact. energy: -1.305 local terms energy: -121.573380 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -425.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.673306 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -116.877 Base-Backbone interact. energy: 1.686 local terms energy: -126.710514 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 20.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.331478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.397262 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.002 local terms energy: -172.602305 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -605.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.489378 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.007 local terms energy: -168.727646 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -603.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205553 (E_RNA) where: Base-Base interactions energy: -447.175 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -159.212676 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -587.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128319 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.461 local terms energy: -152.521226 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.936113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119907 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -154.012681 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -578.802883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399207 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.692 local terms energy: -157.663722 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -565.950428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314416 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.003 local terms energy: -143.955241 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.487 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -493.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254697 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.530 local terms energy: -118.361368 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.589 (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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -504.628819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.628819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031696 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -137.380 Base-Backbone interact. energy: 1.259 local terms energy: -119.075151 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -439.983493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.983493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.720063 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.371 local terms energy: -120.163074 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 15.737 (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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.835786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076629 (E_RNA) where: Base-Base interactions energy: -450.837 where: short stacking energy: -178.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.848110 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -600.166326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365070 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.000 local terms energy: -152.929203 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.432 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -594.845324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870062 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.186042 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -593.539062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747476 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.002 local terms energy: -162.033527 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.927 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -587.825425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208874 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.280 local terms energy: -155.957931 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.449 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -578.344412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560788 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.003 local terms energy: -149.256526 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.303 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -569.811109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619003 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.707 local terms energy: -152.544366 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.911 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -478.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.783458 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.029 local terms energy: -123.798988 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -497.135125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155866 (E_RNA) where: Base-Base interactions energy: -374.217 where: short stacking energy: -138.138 Base-Backbone interact. energy: 5.154 local terms energy: -131.092820 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -429.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.968189 (E_RNA) where: Base-Base interactions energy: -330.432 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.537 local terms energy: -114.999133 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -608.753515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053968 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.122 local terms energy: -168.307411 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -606.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023276 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.000 local terms energy: -166.880286 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -589.056090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278622 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.000 local terms energy: -162.799428 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.234 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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -596.911037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349190 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -174.655 Base-Backbone interact. energy: -0.002 local terms energy: -156.746592 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -576.174051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.482525 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.010 local terms energy: -150.598411 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.941581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.629465 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.000 local terms energy: -148.525511 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.431 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -567.401166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609409 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.041 local terms energy: -152.715403 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -487.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223485 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.569 local terms energy: -124.607789 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -491.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273909 (E_RNA) where: Base-Base interactions energy: -358.732 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.777 local terms energy: -133.765403 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -425.251616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.251616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.920235 (E_RNA) where: Base-Base interactions energy: -337.456 where: short stacking energy: -129.552 Base-Backbone interact. energy: 3.709 local terms energy: -112.173077 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 20.669 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.932656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.123032 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.003 local terms energy: -162.719917 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.132 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.181316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.181316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496773 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.004 local terms energy: -161.786738 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -586.084317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334567 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.002 local terms energy: -163.508902 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.465995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610489 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.000 local terms energy: -162.968336 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.994526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147230 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.001 local terms energy: -161.807652 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.508 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -577.362117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690253 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.034 local terms energy: -151.602703 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -571.043587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237561 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.001 local terms energy: -142.111143 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.121 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -504.878439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.878439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891011 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.951 local terms energy: -127.987982 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -497.101898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.101898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937026 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.547 local terms energy: -120.426296 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -439.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.909106 (E_RNA) where: Base-Base interactions energy: -332.800 where: short stacking energy: -121.102 Base-Backbone interact. energy: 2.999 local terms energy: -127.107565 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 17.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -599.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.229283 (E_RNA) where: Base-Base interactions energy: -447.388 where: short stacking energy: -174.994 Base-Backbone interact. energy: -0.280 local terms energy: -151.561078 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.083478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244274 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -177.209 Base-Backbone interact. energy: -0.239 local terms energy: -161.969111 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.500 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -593.236633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645017 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.124 local terms energy: -155.525600 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.906 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: 200 Temperature: 1.050000 Total energy: -590.863927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.863927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080631 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.001 local terms energy: -165.655487 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -47.981 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: 200 Temperature: 1.100000 Total energy: -592.812265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148953 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.303356 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -571.993026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542736 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.001 local terms energy: -148.165139 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -567.847796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477913 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.000 local terms energy: -139.546279 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -498.314559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.314559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.695800 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -133.060 Base-Backbone interact. energy: 1.990 local terms energy: -127.231515 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -34.591 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: 200 Temperature: 1.300000 Total energy: -506.570604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096071 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -141.455 Base-Backbone interact. energy: 0.227 local terms energy: -140.705652 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -403.999660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.999660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.458015 (E_RNA) where: Base-Base interactions energy: -308.982 where: short stacking energy: -119.121 Base-Backbone interact. energy: -1.624 local terms energy: -113.851507 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 20.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307956 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.006 local terms energy: -158.712526 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.346 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: 201 Temperature: 0.950000 Total energy: -606.635462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793590 (E_RNA) where: Base-Base interactions energy: -447.556 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.003 local terms energy: -159.234181 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.727094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914800 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.001 local terms energy: -156.413218 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -581.146870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346715 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.003 local terms energy: -145.959191 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.912221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139814 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -161.956 Base-Backbone interact. energy: 0.096 local terms energy: -158.107064 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -584.080267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.080267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255366 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.006 local terms energy: -150.040830 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -573.265074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789417 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.001 local terms energy: -137.969131 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -524.189505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872444 (E_RNA) where: Base-Base interactions energy: -385.990 where: short stacking energy: -143.846 Base-Backbone interact. energy: 0.895 local terms energy: -139.778008 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -492.840351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.840351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959006 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.571 local terms energy: -140.424628 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -448.891289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.891289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.448840 (E_RNA) where: Base-Base interactions energy: -345.061 where: short stacking energy: -128.716 Base-Backbone interact. energy: 0.849 local terms energy: -121.236967 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -611.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495491 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.663590 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -603.103844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286754 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.005 local terms energy: -161.731621 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -594.903928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.160863 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.021 local terms energy: -162.697848 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.866062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065344 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.238 local terms energy: -155.263014 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.975 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: 202 Temperature: 1.100000 Total energy: -583.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786776 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.567382 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -584.989042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595680 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.174 local terms energy: -156.207662 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -52.060 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -575.923252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353124 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.260 local terms energy: -154.770456 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -47.120 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -505.022704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547024 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -140.981 Base-Backbone interact. energy: 1.219 local terms energy: -130.147522 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -489.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.512511 (E_RNA) where: Base-Base interactions energy: -364.102 where: short stacking energy: -135.324 Base-Backbone interact. energy: 0.578 local terms energy: -127.987863 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -37.742 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: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -457.855922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.855922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653394 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -137.032 Base-Backbone interact. energy: 6.658 local terms energy: -121.744000 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 13.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -616.785982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.886433 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.003 local terms energy: -170.773723 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -604.648310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822535 (E_RNA) where: Base-Base interactions energy: -444.213 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.002 local terms energy: -161.690051 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -601.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209398 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.000 local terms energy: -163.491815 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.154102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436714 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -172.038 Base-Backbone interact. energy: 0.185 local terms energy: -149.154861 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -590.014943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251432 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -164.009313 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.471 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -573.406763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759240 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.041 local terms energy: -155.033625 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -567.672733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013947 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.001 local terms energy: -152.247136 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.034 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -510.471455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.308759 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.257 local terms energy: -131.329671 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -493.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.172251 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -134.800 Base-Backbone interact. energy: -1.292 local terms energy: -130.109004 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -465.280263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.280263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107673 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.343 local terms energy: -137.772378 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 18.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -614.460600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.460600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.516379 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.001 local terms energy: -173.681641 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -608.745383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.883147 (E_RNA) where: Base-Base interactions energy: -451.476 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.001 local terms energy: -157.636061 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.138 (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: 204 Temperature: 1.000000 Total energy: -595.659025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874008 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.003 local terms energy: -162.996938 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -592.194508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515251 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.004 local terms energy: -163.442783 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.774145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359109 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.001 local terms energy: -147.586037 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.429 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -585.550455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849316 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -162.094848 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -569.471904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717723 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.004 local terms energy: -149.553432 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -514.115489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277041 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -147.812 Base-Backbone interact. energy: 2.513 local terms energy: -129.604207 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -505.696603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648521 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.752 local terms energy: -133.813782 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -451.664270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.730453 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.318 local terms energy: -124.012575 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.044551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171566 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.001 local terms energy: -166.715088 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.127 (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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.584517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.768799 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.047 local terms energy: -164.994816 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -593.970406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894217 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.046 local terms energy: -164.639245 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -582.483189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587713 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.003 local terms energy: -145.790282 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -591.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950418 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.017 local terms energy: -158.547628 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -580.315666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758762 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.001 local terms energy: -153.094239 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.250 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -559.548397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.548397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884308 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.007 local terms energy: -147.090579 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -508.854621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712670 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.599 local terms energy: -138.627701 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.858 (S_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: 205 Temperature: 1.300000 Total energy: -504.334649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.334649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.029146 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -133.781 Base-Backbone interact. energy: 4.307 local terms energy: -142.640224 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.220 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -448.330879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.330879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.966099 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.812 local terms energy: -112.373583 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 18.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -610.705529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766122 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.007 local terms energy: -163.195707 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.579699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851996 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.096228 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -51.061 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -588.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571041 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.002 local terms energy: -150.470579 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.071678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.386991 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.002 local terms energy: -150.087789 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.868457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121281 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.002 local terms energy: -144.236371 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -582.389538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856062 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -157.622132 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.785 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -568.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831260 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.518 local terms energy: -162.686955 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -504.126272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.126272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501973 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -144.937 Base-Backbone interact. energy: 11.700 local terms energy: -122.724676 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -39.016 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: 206 Temperature: 1.300000 Total energy: -458.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.905360 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.336 local terms energy: -120.068498 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 17.077 (S_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: 206 Temperature: 1.350000 Total energy: -458.258357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.258357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.947231 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.253 local terms energy: -119.374830 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -611.108694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.108694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.216311 (E_RNA) where: Base-Base interactions energy: -448.636 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.001 local terms energy: -163.634945 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.943856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159849 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.290 local terms energy: -162.042918 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -598.802803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145314 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.015 local terms energy: -156.615214 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -596.492647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861983 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -166.112737 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379411 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.361 local terms energy: -156.969038 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.339 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: 207 Temperature: 1.150000 Total energy: -581.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708397 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.124 local terms energy: -158.993238 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -565.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002002 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.008 local terms energy: -150.949113 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -521.159212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.159212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.254482 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -144.197 Base-Backbone interact. energy: 0.332 local terms energy: -125.073363 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.686 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -458.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876334 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -129.244 Base-Backbone interact. energy: 2.379 local terms energy: -132.231274 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 15.076 (S_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: 207 Temperature: 1.350000 Total energy: -475.754445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296220 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.595 local terms energy: -124.145975 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -34.053 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.501176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.501176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.617189 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.000 local terms energy: -166.552247 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.913 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.832355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150649 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.000 local terms energy: -158.808871 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -589.561957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.825658 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.002 local terms energy: -157.290513 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -594.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593847 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.041 local terms energy: -151.635508 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.484 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: 208 Temperature: 1.100000 Total energy: -577.239231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528277 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.002 local terms energy: -148.599463 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -47.537 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -584.922376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397708 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.183 local terms energy: -156.719719 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -575.930919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.062573 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.159 local terms energy: -153.775755 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -516.332390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021657 (E_RNA) where: Base-Base interactions energy: -381.706 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.544 local terms energy: -135.859693 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -488.490319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.490319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.897949 (E_RNA) where: Base-Base interactions energy: -355.339 where: short stacking energy: -132.899 Base-Backbone interact. energy: 0.020 local terms energy: -134.579139 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -442.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.452801 (E_RNA) where: Base-Base interactions energy: -341.053 where: short stacking energy: -132.402 Base-Backbone interact. energy: 0.984 local terms energy: -119.383944 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 16.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -611.252012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.334852 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.042 local terms energy: -174.197590 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -605.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040311 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.000 local terms energy: -161.090801 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.953192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321588 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.107196 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -578.595313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798072 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -148.646031 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -582.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013190 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.008 local terms energy: -165.662836 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -581.385041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.385041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555813 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.001 local terms energy: -166.094184 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -575.163292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423095 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.082 local terms energy: -148.408779 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.914 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: 209 Temperature: 1.250000 Total energy: -495.355610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.193305 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -143.464 Base-Backbone interact. energy: -1.200 local terms energy: -120.289318 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -498.306238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433269 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -148.085 Base-Backbone interact. energy: 2.771 local terms energy: -125.427286 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -459.593534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041274 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.363 local terms energy: -103.934439 where: bonds (distance) C4'-P energy: -7.016 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 18.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -609.949871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.977673 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.001 local terms energy: -169.170035 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -610.479571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.479571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.551042 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.000 local terms energy: -165.490683 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -597.448564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694202 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.354 local terms energy: -159.994652 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.390 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -595.394178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535108 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.003 local terms energy: -152.409118 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -590.060360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427553 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.002 local terms energy: -154.129905 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.499 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: 210 Temperature: 1.150000 Total energy: -570.061553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623034 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -157.125737 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.336 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -526.477303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.613302 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -142.331 Base-Backbone interact. energy: 1.230 local terms energy: -132.834450 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -566.056985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639298 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.611 local terms energy: -151.206444 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.168 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -505.461977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807430 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -139.065 Base-Backbone interact. energy: 4.436 local terms energy: -123.762742 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -451.079507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.079507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845578 (E_RNA) where: Base-Base interactions energy: -346.527 where: short stacking energy: -126.058 Base-Backbone interact. energy: 1.005 local terms energy: -120.323553 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 14.766 (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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389610 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.002 local terms energy: -166.723360 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.060 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: 211 Temperature: 0.950000 Total energy: -603.501475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.501475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719285 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.018 local terms energy: -171.593094 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.574 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.809324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000632 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.006 local terms energy: -160.471624 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -51.650 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -591.690498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113941 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.000 local terms energy: -152.163812 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -573.210294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278455 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.004 local terms energy: -146.120890 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -567.149493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260685 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.127 local terms energy: -139.740542 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -512.911618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.911618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046755 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -145.504 Base-Backbone interact. energy: 3.405 local terms energy: -138.361850 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -563.597247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.289091 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.088 local terms energy: -149.524941 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -515.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.067572 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -141.740 Base-Backbone interact. energy: 8.847 local terms energy: -126.656011 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -456.710840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.710840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.440544 (E_RNA) where: Base-Base interactions energy: -342.281 where: short stacking energy: -131.803 Base-Backbone interact. energy: -1.464 local terms energy: -128.695435 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 15.730 (S_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: 212 Temperature: 0.900000 Total energy: -609.417639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.417639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.521758 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.005 local terms energy: -163.898358 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.118527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252355 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -158.734107 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.541813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679744 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.007 local terms energy: -166.902769 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -593.106358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313465 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.007 local terms energy: -154.888819 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -572.352840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636205 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.001 local terms energy: -153.971050 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.315179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658207 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.000 local terms energy: -160.852490 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.734 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -561.033216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450607 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.002 local terms energy: -138.029405 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -46.950 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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -503.157949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.157949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.515350 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -133.512 Base-Backbone interact. energy: 0.255 local terms energy: -122.490300 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -507.283376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453755 (E_RNA) where: Base-Base interactions energy: -378.756 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.122 local terms energy: -129.575670 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -457.319694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.319694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.591617 (E_RNA) where: Base-Base interactions energy: -340.614 where: short stacking energy: -122.392 Base-Backbone interact. energy: 0.507 local terms energy: -134.484033 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 17.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.886723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136062 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.000 local terms energy: -167.890483 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -604.513969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077545 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.300879 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.498 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -590.951810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151791 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.042 local terms energy: -148.199782 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -584.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634835 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.788254 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -573.594049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040127 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.005 local terms energy: -146.730937 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -574.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662844 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -161.983 Base-Backbone interact. energy: 0.327 local terms energy: -154.470477 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -580.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695242 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.001 local terms energy: -160.237363 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -516.088917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601223 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.631 local terms energy: -140.035676 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -514.884430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.884430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.055866 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -136.410 Base-Backbone interact. energy: 0.401 local terms energy: -125.036169 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -40.663 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: 213 Temperature: 1.350000 Total energy: -448.674759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.674759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.706023 (E_RNA) where: Base-Base interactions energy: -348.244 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.617 local terms energy: -117.845109 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 18.031 (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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.312354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458012 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -175.115 Base-Backbone interact. energy: -0.001 local terms energy: -163.733452 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -608.383807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.449502 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.001 local terms energy: -168.061507 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -591.882934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056044 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.001 local terms energy: -156.996788 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.585 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: 214 Temperature: 1.050000 Total energy: -586.874216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107650 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.000 local terms energy: -162.870343 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -586.134493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907770 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.004 local terms energy: -155.798151 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -48.703 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -579.966607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.000081 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.004 local terms energy: -156.110980 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.493 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -567.586129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939412 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.456 local terms energy: -146.496049 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -506.897127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.897127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.491407 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -142.844 Base-Backbone interact. energy: 2.357 local terms energy: -127.284954 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -441.177769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.177769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.075479 (E_RNA) where: Base-Base interactions energy: -347.989 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.107 local terms energy: -112.193360 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 18.898 (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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -518.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357576 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -144.199 Base-Backbone interact. energy: 3.084 local terms energy: -133.961097 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.719971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089825 (E_RNA) where: Base-Base interactions energy: -450.188 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.003 local terms energy: -155.899803 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.643283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963927 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -159.953173 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.644553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071546 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.001 local terms energy: -161.024715 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.110903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317792 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.138796 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -592.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098870 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.002 local terms energy: -158.367989 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -50.955 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -579.558811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881872 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.001 local terms energy: -145.614690 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -567.399364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551148 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.001 local terms energy: -148.329131 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -511.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520679 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -130.983 Base-Backbone interact. energy: 3.538 local terms energy: -139.584082 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -461.808596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.808596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.030602 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -139.714 Base-Backbone interact. energy: -1.628 local terms energy: -132.605360 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 18.222 (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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -485.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646165 (E_RNA) where: Base-Base interactions energy: -358.217 where: short stacking energy: -122.228 Base-Backbone interact. energy: 2.131 local terms energy: -131.559982 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.727941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.727941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937656 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -167.378327 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.496 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -591.001668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051680 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -152.175172 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.542929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662877 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.000 local terms energy: -162.921878 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.270 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: 216 Temperature: 1.050000 Total energy: -585.716776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109086 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.002 local terms energy: -153.729292 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -588.069054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409677 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.003 local terms energy: -150.627702 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -571.019680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459850 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.011 local terms energy: -142.496161 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -577.496457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807874 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.000 local terms energy: -146.610012 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -517.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501570 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -136.412 Base-Backbone interact. energy: -1.358 local terms energy: -143.513226 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -501.864889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960632 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.617 local terms energy: -130.240608 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.096 (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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -453.127840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.127840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.202968 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -135.648 Base-Backbone interact. energy: 2.099 local terms energy: -123.458585 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 17.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -615.614546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.614546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865054 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -168.337927 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.107954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160906 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.002 local terms energy: -153.068093 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.657788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937986 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.000 local terms energy: -156.937382 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093175 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -155.029429 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -581.933934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346092 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.002 local terms energy: -157.011225 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.573 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -580.744222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966440 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.004 local terms energy: -156.003568 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -572.011130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334254 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.000 local terms energy: -146.653885 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -510.072889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.072889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901530 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.561 local terms energy: -139.835923 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -499.980289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.980289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.505765 (E_RNA) where: Base-Base interactions energy: -380.442 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.053 local terms energy: -120.010528 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -440.973587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.973587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.174651 (E_RNA) where: Base-Base interactions energy: -326.347 where: short stacking energy: -131.994 Base-Backbone interact. energy: -1.092 local terms energy: -129.735426 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 16.201 (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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -600.665039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895551 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.160 local terms energy: -159.912611 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.231 (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: 218 Temperature: 0.950000 Total energy: -602.505606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757765 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.003 local terms energy: -164.529180 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -591.022063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289139 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.157 local terms energy: -163.951006 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.590912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782185 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.001 local terms energy: -159.642441 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -582.862613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906318 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -155.829467 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -566.568524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824854 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.013 local terms energy: -146.833872 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -576.612544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887534 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.002 local terms energy: -155.137228 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -511.229790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364015 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -135.943 Base-Backbone interact. energy: 4.036 local terms energy: -137.670745 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -464.795148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.795148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973448 (E_RNA) where: Base-Base interactions energy: -350.632 where: short stacking energy: -131.064 Base-Backbone interact. energy: 2.222 local terms energy: -133.563851 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 17.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -503.409142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.409142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057092 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -137.261 Base-Backbone interact. energy: 0.498 local terms energy: -133.605881 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -598.737183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.737183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971868 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.018 local terms energy: -157.737349 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -598.542323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729105 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.003 local terms energy: -165.445283 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -598.146622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239338 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.014 local terms energy: -163.001240 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.770 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: 219 Temperature: 1.050000 Total energy: -580.804890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955806 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.011 local terms energy: -149.546710 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.373 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -583.133631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500272 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -150.559222 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.577 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -583.006214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428259 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.289 local terms energy: -153.132705 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.482 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -567.706300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300317 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -139.791920 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -483.210559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.210559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.046670 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -143.379 Base-Backbone interact. energy: -1.174 local terms energy: -141.813520 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 18.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -487.261885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.777500 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -126.493 Base-Backbone interact. energy: 0.112 local terms energy: -133.663927 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -498.339599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369463 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.163 local terms energy: -135.138336 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 7.030 (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: 220 Temperature: 0.900000 Total energy: -601.680961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801516 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.012 local terms energy: -164.426365 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480546 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -165.285983 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -48.011 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.223941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441878 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.000 local terms energy: -154.954256 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.131097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558096 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.005 local terms energy: -156.130238 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.240 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.803837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017346 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.044 local terms energy: -157.152299 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.239 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: 220 Temperature: 1.150000 Total energy: -576.524807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.524807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865254 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -139.153146 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.199 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: 220 Temperature: 1.200000 Total energy: -564.908862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109743 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.598 local terms energy: -141.113144 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -485.670593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486233 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -138.677 Base-Backbone interact. energy: 1.651 local terms energy: -138.850818 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 15.816 (S_DIST_RNA) chem. 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: -510.456031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.456031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725378 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -138.178 Base-Backbone interact. energy: 0.942 local terms energy: -127.588439 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -481.012421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.012421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781411 (E_RNA) where: Base-Base interactions energy: -357.337 where: short stacking energy: -133.182 Base-Backbone interact. energy: 1.226 local terms energy: -133.669481 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512239 (E_RNA) where: Base-Base interactions energy: -446.441 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.001 local terms energy: -163.069956 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.747 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: 221 Temperature: 0.950000 Total energy: -605.579581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014559 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.000 local terms energy: -164.087195 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.922577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190450 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.002 local terms energy: -156.609532 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.815 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -591.295351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.363809 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.003 local terms energy: -159.159585 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -52.370 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -584.326062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737061 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.000 local terms energy: -153.323172 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -47.820 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -565.074101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192022 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -137.414366 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -577.265505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412386 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.003 local terms energy: -155.452897 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -484.677361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.677361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232485 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.102 local terms energy: -123.921728 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -38.545 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: 221 Temperature: 1.300000 Total energy: -472.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098852 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -140.403 Base-Backbone interact. energy: 3.060 local terms energy: -126.523375 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 17.040 (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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -498.155061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174313 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -140.779 Base-Backbone interact. energy: -1.131 local terms energy: -133.556738 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -39.413 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.036816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229208 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -167.581523 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.800376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977973 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.006 local terms energy: -165.877837 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.736874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904657 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.004 local terms energy: -154.302864 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -585.987976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465455 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.003 local terms energy: -162.207887 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -46.812 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -582.086697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486644 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.002 local terms energy: -154.412643 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -575.228245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426643 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.007 local terms energy: -154.395175 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -575.960309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120989 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.242 local terms energy: -150.289531 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -496.889738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.889738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190906 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.197 local terms energy: -123.500435 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -529.097724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.872005 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -146.380 Base-Backbone interact. energy: 0.749 local terms energy: -135.880799 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -461.430563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.430563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991147 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -131.584 Base-Backbone interact. energy: 0.989 local terms energy: -127.479091 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 16.561 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.404655 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.043 local terms energy: -173.509864 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -50.539 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: 223 Temperature: 0.950000 Total energy: -596.748220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010688 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.001 local terms energy: -155.733700 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -602.122475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150166 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.348956 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -591.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618298 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.042 local terms energy: -153.949094 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.219239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461472 (E_RNA) where: Base-Base interactions energy: -431.483 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.001 local terms energy: -154.977919 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.660 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -581.076306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378877 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.003 local terms energy: -156.203734 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -568.170578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727709 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.368 local terms energy: -146.835719 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -521.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.416647 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.880 local terms energy: -136.118468 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. 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: -486.946719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.946719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.175018 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.586 local terms energy: -124.114938 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -462.489011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.303165 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.447 local terms energy: -128.240507 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 15.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -607.051513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.152551 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.161 local terms energy: -158.718274 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.316 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: 224 Temperature: 0.950000 Total energy: -603.510015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.510015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566816 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -162.214494 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -594.411242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028095 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.003 local terms energy: -161.309532 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.395 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.224680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019557 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.003 local terms energy: -166.385820 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.672 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -581.642566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.642566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091784 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -155.767025 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -579.894002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289188 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.923675 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.865 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: 224 Temperature: 1.200000 Total energy: -505.898130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.265827 (E_RNA) where: Base-Base interactions energy: -371.929 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.130 local terms energy: -137.206471 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 3.368 (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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -566.212155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580990 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.211 local terms energy: -156.263730 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -463.885422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004054 (E_RNA) where: Base-Base interactions energy: -356.274 where: short stacking energy: -130.004 Base-Backbone interact. energy: 0.885 local terms energy: -125.614840 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 17.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -490.944914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.540713 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -130.211 Base-Backbone interact. energy: 1.942 local terms energy: -129.600162 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.596 (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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -608.182833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253084 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.002 local terms energy: -160.641980 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -598.638387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037468 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.241 local terms energy: -163.811245 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.001 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.069474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488418 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.000 local terms energy: -163.355853 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.561 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -592.696102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028469 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.003 local terms energy: -161.699620 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -580.701447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904366 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.165 local terms energy: -151.373421 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -570.289234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909846 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.001 local terms energy: -157.428211 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.184 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -511.499183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601143 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -133.407 Base-Backbone interact. energy: 0.863 local terms energy: -133.558967 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -36.431 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -553.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626720 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.238 local terms energy: -139.717161 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.439 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -469.722689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.722689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.637738 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -134.483 Base-Backbone interact. energy: 1.594 local terms energy: -135.112782 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 15.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272149 (E_RNA) where: Base-Base interactions energy: -353.196 where: short stacking energy: -127.404 Base-Backbone interact. energy: -1.913 local terms energy: -135.162772 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.144 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -607.697514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880089 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.150574 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.849 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.733726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.733726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786041 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.002 local terms energy: -160.220482 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -592.445783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468041 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.007 local terms energy: -152.863711 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -51.196 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -580.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986248 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.240 local terms energy: -158.074182 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -570.052012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700937 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -149.291722 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -573.643355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010710 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -155.461 Base-Backbone interact. energy: 2.182 local terms energy: -153.435459 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -562.670964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015108 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.002 local terms energy: -152.871323 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.627 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: 226 Temperature: 1.250000 Total energy: -504.533255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154258 (E_RNA) where: Base-Base interactions energy: -363.481 where: short stacking energy: -131.794 Base-Backbone interact. energy: -1.013 local terms energy: -141.660914 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -507.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.609255 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.104 local terms energy: -128.422813 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -467.589514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.589514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285050 (E_RNA) where: Base-Base interactions energy: -353.485 where: short stacking energy: -136.194 Base-Backbone interact. energy: 2.144 local terms energy: -131.943606 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 15.696 (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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.660907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980748 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.004 local terms energy: -163.592291 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -605.558603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.719330 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.001 local terms energy: -167.438031 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.588 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -600.288654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466864 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.545225 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -52.269 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.970904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.970904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136666 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -156.365651 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -582.872411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236697 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -154.473162 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -574.938416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267664 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.005 local terms energy: -151.330877 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -563.052764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.357995 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.261 local terms energy: -142.896181 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.060 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -521.577413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.577413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.860731 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.723 local terms energy: -137.057245 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -39.661 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -492.333132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.381503 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.263 local terms energy: -133.243545 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -443.880770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.880770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997019 (E_RNA) where: Base-Base interactions energy: -345.451 where: short stacking energy: -138.530 Base-Backbone interact. energy: 0.001 local terms energy: -114.547224 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 16.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.874143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.874143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097814 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.000 local terms energy: -172.221616 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -592.544559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849327 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.001 local terms energy: -159.506275 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.090 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -592.025943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314499 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.001 local terms energy: -157.431549 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -585.773354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043450 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.123 local terms energy: -161.751111 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -577.797075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345215 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.000 local terms energy: -151.624347 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.679 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -584.346093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614498 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -155.068014 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.601386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964560 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -167.184 Base-Backbone interact. energy: 1.517 local terms energy: -143.359278 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -516.386170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.386170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982039 (E_RNA) where: Base-Base interactions energy: -382.074 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.869 local terms energy: -134.039659 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -473.664324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.664324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.926200 (E_RNA) where: Base-Base interactions energy: -354.506 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.390 local terms energy: -134.029961 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 15.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -471.363591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.363591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714123 (E_RNA) where: Base-Base interactions energy: -366.621 where: short stacking energy: -125.350 Base-Backbone interact. energy: 0.612 local terms energy: -107.705309 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -620.962319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.962319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024239 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.000 local terms energy: -172.470642 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -596.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863482 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.738590 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -592.283293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888944 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.435577 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.178 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -586.341032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370938 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.001 local terms energy: -150.709886 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.995 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -586.981992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169112 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.000 local terms energy: -159.880880 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -51.604 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: 229 Temperature: 1.150000 Total energy: -573.289351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572683 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.124 local terms energy: -145.987419 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -577.624831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460205 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -166.213 Base-Backbone interact. energy: 0.484 local terms energy: -155.436435 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -512.842558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.716240 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -151.082 Base-Backbone interact. energy: 1.035 local terms energy: -124.375846 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -476.376510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.376510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.364805 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -136.093 Base-Backbone interact. energy: 0.762 local terms energy: -142.190118 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 17.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -481.521554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096750 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.075 local terms energy: -119.093222 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 4.575 (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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099556 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -165.299793 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714299 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.004 local terms energy: -157.466173 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.315038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651716 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.129 local terms energy: -164.662330 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -47.996 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: 230 Temperature: 1.050000 Total energy: -593.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513607 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.280 local terms energy: -159.659351 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.487 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.503174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791674 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.018 local terms energy: -148.068691 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -586.174741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606461 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.002 local terms energy: -151.375190 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -51.735 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -576.104257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292757 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.000 local terms energy: -152.184172 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -518.848310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304123 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.804 local terms energy: -134.197837 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -493.365599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.365599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.142160 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -130.081 Base-Backbone interact. energy: -0.904 local terms energy: -122.380792 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -38.302 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -451.455430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.455430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372684 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.848 local terms energy: -123.228940 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 20.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -606.824390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.198438 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.042 local terms energy: -162.289594 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.202394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535958 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.003 local terms energy: -157.740500 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -602.594454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926018 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.004 local terms energy: -158.867525 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.758 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: 231 Temperature: 1.050000 Total energy: -593.686125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994775 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.042 local terms energy: -160.412998 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.386 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -578.787103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176369 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.002 local terms energy: -161.029874 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.593 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -582.910671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139624 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.241 local terms energy: -149.242188 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -575.934310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077790 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.006 local terms energy: -150.201367 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -511.038472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.038472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.596843 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -138.843 Base-Backbone interact. energy: 0.932 local terms energy: -137.781898 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -510.233985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.189452 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -138.758 Base-Backbone interact. energy: 2.000 local terms energy: -130.508825 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -448.835291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.835291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.218655 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -121.284 Base-Backbone interact. energy: 0.355 local terms energy: -130.051252 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 19.383 (S_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: -602.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129040 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.007 local terms energy: -162.171710 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -599.371990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637606 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.005 local terms energy: -160.560624 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -602.295222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.412732 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.651754 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.846136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987111 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.002 local terms energy: -151.924190 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -45.219 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: 232 Temperature: 1.100000 Total energy: -585.473004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829558 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.003 local terms energy: -153.859937 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -578.220415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967914 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.002 local terms energy: -145.659891 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -47.976 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -579.465563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988960 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.001 local terms energy: -150.869476 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -496.562409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.562409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.160975 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -135.476 Base-Backbone interact. energy: 3.800 local terms energy: -131.458961 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -486.784133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.784133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.533594 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -133.370 Base-Backbone interact. energy: 2.163 local terms energy: -139.425355 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -440.505231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.505231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875488 (E_RNA) where: Base-Base interactions energy: -336.027 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.876 local terms energy: -118.971975 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 15.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.842573 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.041 local terms energy: -170.137300 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.574308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681424 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.026 local terms energy: -161.623412 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -593.691563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878409 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -158.034750 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -590.663618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242577 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.122 local terms energy: -156.054815 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.862 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -586.999332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395060 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.000 local terms energy: -151.666852 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.252 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -574.969921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410041 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.000 local terms energy: -154.858622 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -577.995237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122609 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.127 local terms energy: -141.968335 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -493.470243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583969 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.054 local terms energy: -133.837989 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -504.361412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.361412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665916 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -134.644 Base-Backbone interact. energy: -1.325 local terms energy: -125.384599 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.047 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: 233 Temperature: 1.350000 Total energy: -446.447666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.919642 (E_RNA) where: Base-Base interactions energy: -340.139 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.994 local terms energy: -123.786038 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 18.472 (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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.443151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492041 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.003 local terms energy: -166.243944 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.251970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640270 (E_RNA) where: Base-Base interactions energy: -437.038 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -166.601171 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.033847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166063 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.000 local terms energy: -151.433520 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.914984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058420 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.043 local terms energy: -159.339796 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -581.748611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.996137 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.005 local terms energy: -160.840025 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.870 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -581.428885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639544 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.122 local terms energy: -150.740699 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.211 (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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -500.202473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613905 (E_RNA) where: Base-Base interactions energy: -364.543 where: short stacking energy: -135.294 Base-Backbone interact. energy: 1.502 local terms energy: -139.572040 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -567.617085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914353 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.002 local terms energy: -148.675743 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.416 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -483.349049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.349049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906567 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -140.018 Base-Backbone interact. energy: 0.677 local terms energy: -140.743617 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -503.331345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.331345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184422 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.729 local terms energy: -135.133343 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.853 (S_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: 235 Temperature: 0.900000 Total energy: -596.588697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.588697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807179 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.000 local terms energy: -157.593011 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.680954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864953 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.003 local terms energy: -157.275132 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -594.858076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934069 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.006 local terms energy: -166.341420 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.143 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.093892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184286 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.163 local terms energy: -144.730430 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -576.081308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393343 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.001 local terms energy: -152.988711 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.109 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -571.113234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291916 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.005 local terms energy: -142.482694 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -513.855949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997926 (E_RNA) where: Base-Base interactions energy: -377.254 where: short stacking energy: -133.750 Base-Backbone interact. energy: 0.907 local terms energy: -137.650854 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -558.166096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514936 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.005 local terms energy: -149.479708 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -454.588958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.588958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.563588 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.541 local terms energy: -131.537669 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 18.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -498.501107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619762 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -141.599 Base-Backbone interact. energy: 1.676 local terms energy: -122.878054 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -604.785619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861457 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.000 local terms energy: -160.384259 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.676133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785891 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.000 local terms energy: -162.098704 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.047 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -586.967936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.088275 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.002 local terms energy: -154.280311 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.955 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -594.428346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442589 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.056 local terms energy: -166.335832 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -581.205426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502276 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.002 local terms energy: -159.598854 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.499 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -577.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512167 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.003 local terms energy: -154.875884 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -564.221608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.317739 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.031 local terms energy: -152.498547 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -502.268797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.268797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.837944 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.370 local terms energy: -134.072643 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.569 (S_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: 236 Temperature: 1.300000 Total energy: -494.031299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.031299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164573 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.815 local terms energy: -123.634655 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.965 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -437.946485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.946485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.833582 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -126.223 Base-Backbone interact. energy: -2.044 local terms energy: -112.096074 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -613.201236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.201236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.325965 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.001 local terms energy: -166.789437 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.216 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.110035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351969 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.240 local terms energy: -165.238799 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -582.083000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549288 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.022 local terms energy: -157.028178 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -594.758150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174372 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.019 local terms energy: -165.745675 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -579.768902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957496 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.009 local terms energy: -158.879769 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -573.423564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764753 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.012 local terms energy: -153.674069 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -573.558289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966232 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.002 local terms energy: -153.061714 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -51.121 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: 237 Temperature: 1.250000 Total energy: -510.078818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.526715 (E_RNA) where: Base-Base interactions energy: -371.178 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.188 local terms energy: -142.161455 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -477.964876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.964876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923325 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -126.963 Base-Backbone interact. energy: -0.357 local terms energy: -122.327504 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 2.958 (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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -440.363944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.363944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.685812 (E_RNA) where: Base-Base interactions energy: -333.838 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.024 local terms energy: -126.823219 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 20.322 (S_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: 238 Temperature: 0.900000 Total energy: -614.000371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.000371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.244069 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.008 local terms energy: -166.399004 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -605.198303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415446 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.000 local terms energy: -161.924416 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.120291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338202 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -175.152 Base-Backbone interact. energy: -0.005 local terms energy: -152.918472 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -585.272517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892712 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.009 local terms energy: -158.145502 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -590.201064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718687 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.217 local terms energy: -156.300831 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.840 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -585.076782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880263 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -161.764725 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.728 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -584.025508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351453 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -154.070175 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -518.943206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898760 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -145.552 Base-Backbone interact. energy: 0.039 local terms energy: -140.591288 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 6.956 (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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -493.124218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511894 (E_RNA) where: Base-Base interactions energy: -364.213 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.993 local terms energy: -128.305194 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -40.189 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: 238 Temperature: 1.350000 Total energy: -462.699878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468861 (E_RNA) where: Base-Base interactions energy: -343.433 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.011 local terms energy: -137.024940 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830674 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.008 local terms energy: -154.433987 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224139 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.001 local terms energy: -162.872723 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -594.974240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127269 (E_RNA) where: Base-Base interactions energy: -447.608 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.002 local terms energy: -147.517474 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -596.686199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842340 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -168.641 Base-Backbone interact. energy: 0.205 local terms energy: -163.275550 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -576.980584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.294728 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.003 local terms energy: -143.599486 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -574.475998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628008 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -153.197605 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -573.696443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478839 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.239 local terms energy: -163.176644 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -521.259904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936262 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -145.905 Base-Backbone interact. energy: -1.100 local terms energy: -131.316696 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -501.153331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.756095 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -132.513 Base-Backbone interact. energy: -1.268 local terms energy: -123.414732 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -452.681987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.681987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118506 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.844 local terms energy: -144.421751 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 18.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.319478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603984 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.044 local terms energy: -167.327188 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.020709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245198 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.164 local terms energy: -158.484864 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -605.524520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.524520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.695329 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.004 local terms energy: -158.498744 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -596.074497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141452 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.002 local terms energy: -163.180214 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -574.071359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823517 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.004 local terms energy: -152.569887 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.003 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -575.134167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.420948 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.007 local terms energy: -149.408801 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -531.608973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.608973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271075 (E_RNA) where: Base-Base interactions energy: -387.002 where: short stacking energy: -138.238 Base-Backbone interact. energy: -0.944 local terms energy: -144.324617 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -39.490 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -561.066107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915149 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.054 local terms energy: -149.169126 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -499.157269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.581903 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.116 local terms energy: -129.904935 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -40.498 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -435.077961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.780721 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -125.233 Base-Backbone interact. energy: 0.295 local terms energy: -115.690981 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 21.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.255500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.255500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464132 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.000 local terms energy: -165.566986 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.342853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526185 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.001 local terms energy: -164.030650 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -588.633546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.633546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752176 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.575 local terms energy: -160.449993 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.121471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342017 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.010 local terms energy: -155.126725 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.071 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -583.036948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450518 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.924081 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -579.644875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758406 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.042 local terms energy: -150.770898 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.476 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -514.718139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.183911 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -144.271 Base-Backbone interact. energy: 4.910 local terms energy: -130.021545 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -563.799957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064466 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.009 local terms energy: -151.203012 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -484.466398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.466398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.492522 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -139.010 Base-Backbone interact. energy: -1.494 local terms energy: -127.995623 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -431.015775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.015775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.159391 (E_RNA) where: Base-Base interactions energy: -324.935 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.115 local terms energy: -123.109362 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -606.781026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995834 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.280 local terms energy: -162.673067 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.249 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: 242 Temperature: 0.950000 Total energy: -607.639635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.843234 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -175.381 Base-Backbone interact. energy: 0.185 local terms energy: -166.517989 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -52.721 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.651960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179283 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.122 local terms energy: -156.606447 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.622 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.599082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961877 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.386185 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -585.733984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846142 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.000 local terms energy: -155.288739 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -582.344514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896065 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.045 local terms energy: -151.229459 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.832003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004081 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.003 local terms energy: -151.886600 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -510.580734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.580734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946906 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.199 local terms energy: -130.009650 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -446.333935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.646512 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -135.816 Base-Backbone interact. energy: 6.736 local terms energy: -129.743894 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 18.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -475.985470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.985470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.694689 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -130.029 Base-Backbone interact. energy: 0.786 local terms energy: -115.537025 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -613.425347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.892761 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.156 local terms energy: -168.807974 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.523 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.950958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.950958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119646 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.000 local terms energy: -167.186629 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317588 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.122 local terms energy: -156.961977 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -48.208 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.340510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998977 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.000 local terms energy: -161.282974 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.679 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -575.083160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153115 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.002 local terms energy: -149.155998 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358947 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.004 local terms energy: -155.357500 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -586.509603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779684 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.009 local terms energy: -154.414060 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -513.428691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.428691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855667 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.903 local terms energy: -130.354764 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -35.110 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -461.873878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413918 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.999 local terms energy: -121.579353 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -488.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.447071 (E_RNA) where: Base-Base interactions energy: -354.728 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.282 local terms energy: -135.436588 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -613.009578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.009578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024985 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.000 local terms energy: -165.551117 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -606.417262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486948 (E_RNA) where: Base-Base interactions energy: -448.824 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.002 local terms energy: -157.661159 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -602.033145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.609826 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.001 local terms energy: -164.245734 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.015 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.635089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788637 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.000 local terms energy: -156.551915 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -576.199017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306549 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -161.933 Base-Backbone interact. energy: 0.398 local terms energy: -152.206121 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -587.401072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414805 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.009 local terms energy: -154.039203 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.852059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.241149 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.001 local terms energy: -156.535787 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -499.711779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.317243 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.373 local terms energy: -123.783231 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -509.823911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515823 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -134.502 Base-Backbone interact. energy: 1.535 local terms energy: -131.162459 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -437.623403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.623403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.540124 (E_RNA) where: Base-Base interactions energy: -334.049 where: short stacking energy: -125.868 Base-Backbone interact. energy: -1.340 local terms energy: -123.150844 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 20.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.510445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.811948 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.124 local terms energy: -164.235757 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -609.144680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453407 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.123 local terms energy: -165.245966 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140264 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.574 local terms energy: -165.458907 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -48.929 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -598.886366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161722 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.002 local terms energy: -156.817058 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -592.995086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331184 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.011 local terms energy: -160.164596 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -575.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640134 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.043 local terms energy: -144.756612 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.234 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -572.246149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731519 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.005 local terms energy: -141.081375 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -517.245239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786738 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.945 local terms energy: -125.394421 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -517.800593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.800593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548501 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.507 local terms energy: -129.655985 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -472.873285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.873285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433288 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -139.793 Base-Backbone interact. energy: 4.412 local terms energy: -138.892573 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -612.889323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.889323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281087 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.001 local terms energy: -166.031304 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -608.607120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648527 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -176.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.853125 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -608.398705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597512 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.002 local terms energy: -168.647071 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.866 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.725308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008605 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.003 local terms energy: -164.204651 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.819877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867233 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.008 local terms energy: -154.943954 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -47.414 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -572.993642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143398 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.003 local terms energy: -152.964553 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.521 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -571.277469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627110 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -161.334 Base-Backbone interact. energy: 0.072 local terms energy: -149.525889 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -515.435009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730969 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -139.041 Base-Backbone interact. energy: 1.163 local terms energy: -147.376271 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -508.933957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.182287 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -138.362 Base-Backbone interact. energy: 0.240 local terms energy: -135.090378 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -475.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.890461 (E_RNA) where: Base-Base interactions energy: -366.905 where: short stacking energy: -139.790 Base-Backbone interact. energy: 3.819 local terms energy: -128.805373 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 16.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -618.659305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.772775 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.001 local terms energy: -173.565541 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.651252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812056 (E_RNA) where: Base-Base interactions energy: -449.329 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.212 local terms energy: -153.423039 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -611.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701839 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.002 local terms energy: -171.109828 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.828 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.924404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090407 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.054 local terms energy: -160.213971 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.905 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -606.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.114734 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.244 local terms energy: -160.423544 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -577.425225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825586 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.021 local terms energy: -157.784523 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -50.582 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: 247 Temperature: 1.200000 Total energy: -564.432486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954817 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.041 local terms energy: -139.708743 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -45.962 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -513.865510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.699274 (E_RNA) where: Base-Base interactions energy: -389.073 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.028 local terms energy: -125.598246 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -40.098 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -487.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.045288 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.337 local terms energy: -130.315992 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 1.416 (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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -454.375930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.375930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.859920 (E_RNA) where: Base-Base interactions energy: -339.566 where: short stacking energy: -127.916 Base-Backbone interact. energy: 0.143 local terms energy: -131.437512 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 16.484 (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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.803887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.182809 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -166.234364 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -600.319318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509112 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.002 local terms energy: -162.963972 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -608.748208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889970 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -166.411275 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -582.862228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225065 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.239 local terms energy: -159.804928 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -583.805900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.138867 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -146.762135 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -581.810466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228830 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.247 local terms energy: -154.445093 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -51.670 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -574.723580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963201 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.001 local terms energy: -147.131312 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.980 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -511.879578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451790 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.460 local terms energy: -139.395872 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -480.388811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.709437 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -126.250 Base-Backbone interact. energy: -1.035 local terms energy: -136.822551 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 3.321 (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: 248 Temperature: 1.350000 Total energy: -454.801699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.801699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311258 (E_RNA) where: Base-Base interactions energy: -350.168 where: short stacking energy: -139.773 Base-Backbone interact. energy: -1.293 local terms energy: -119.851057 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 16.510 (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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -613.571742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.571742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.906601 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.002 local terms energy: -168.663829 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.676 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -612.055911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.055911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093949 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.005 local terms energy: -166.438450 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.365054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466428 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.290 local terms energy: -161.495549 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -594.899524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065539 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.002 local terms energy: -157.000937 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -52.108 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: 249 Temperature: 1.100000 Total energy: -577.281011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.394759 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.005 local terms energy: -147.790652 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -585.465036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175575 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.122 local terms energy: -160.415975 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -559.492352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790826 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.243 local terms energy: -142.804887 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -472.135624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772645 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.198 local terms energy: -123.428532 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 6.637 (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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -524.525300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.525300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948991 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.492 local terms energy: -141.999948 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -451.972808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.972808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976329 (E_RNA) where: Base-Base interactions energy: -350.422 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.130 local terms energy: -116.423419 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 15.004 (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: 250 Temperature: 0.900000 Total energy: -614.965691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.136848 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.157 local terms energy: -176.143590 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -51.955 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.665388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133582 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.042 local terms energy: -157.896237 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.972 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -590.268951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519227 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.492404 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -581.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057735 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.048 local terms energy: -159.604857 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -598.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437013 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.003 local terms energy: -157.581885 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -572.530690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230630 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.248 local terms energy: -151.639722 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366233 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.003 local terms energy: -149.681033 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -503.075834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.171024 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.149 local terms energy: -120.702896 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -36.454 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -504.255850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.255850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262733 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -139.574 Base-Backbone interact. energy: 3.561 local terms energy: -126.198369 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -460.808701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.808701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.180848 (E_RNA) where: Base-Base interactions energy: -343.007 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.772 local terms energy: -134.401252 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 17.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757212 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.002 local terms energy: -166.376946 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -52.681 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.873892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889411 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.440895 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.172 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -587.127318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502569 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.571 local terms energy: -152.867050 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -50.972 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.576507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.576507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020226 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.004 local terms energy: -158.046742 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.346 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -583.849654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570471 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.009 local terms energy: -156.079933 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -566.821648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.821648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196470 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.081 local terms energy: -154.377193 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -576.223123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712225 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.159 local terms energy: -147.134954 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -504.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.109152 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -147.670 Base-Backbone interact. energy: 2.377 local terms energy: -125.540365 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -479.897468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.897468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.407593 (E_RNA) where: Base-Base interactions energy: -346.559 where: short stacking energy: -125.871 Base-Backbone interact. energy: 2.416 local terms energy: -137.921288 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -442.042105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.042105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.095151 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.954 local terms energy: -123.644364 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 17.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -606.073461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.073461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274070 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.043 local terms energy: -162.837562 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.480 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -601.752758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877286 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.000 local terms energy: -171.004602 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -603.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459104 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.837841 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -584.780117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824121 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.004 local terms energy: -154.104505 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.824 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -578.285699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032426 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.006 local terms energy: -155.352985 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -582.783386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999702 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.403223 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.823 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: 252 Temperature: 1.200000 Total energy: -573.461224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.461224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877482 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.003 local terms energy: -140.343450 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -520.804891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115902 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -148.290 Base-Backbone interact. energy: 0.741 local terms energy: -134.683640 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -38.190 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -490.166213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.166213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.897007 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -128.880 Base-Backbone interact. energy: 0.043 local terms energy: -135.272439 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -442.791476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.791476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.383106 (E_RNA) where: Base-Base interactions energy: -340.013 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.184 local terms energy: -120.185791 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 17.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.625868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839542 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.187 local terms energy: -167.428045 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -610.682821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.682821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819328 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.000 local terms energy: -167.405553 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.312926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.312926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813118 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.125 local terms energy: -168.365920 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -579.585912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.757678 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.039595 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.027786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129369 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.577 local terms energy: -144.978020 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.426338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785763 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.003 local terms energy: -158.480255 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -578.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384365 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.003 local terms energy: -155.302636 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -510.145879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535120 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -142.565 Base-Backbone interact. energy: 7.668 local terms energy: -140.167338 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -498.684607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.684607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.762292 (E_RNA) where: Base-Base interactions energy: -371.141 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.582 local terms energy: -128.039240 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -442.121135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.121135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.320912 (E_RNA) where: Base-Base interactions energy: -338.843 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.856 local terms energy: -123.622005 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 21.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.008009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.008009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048421 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.000 local terms energy: -164.525729 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.608 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -605.667854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821950 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.044 local terms energy: -163.097159 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.506 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -588.750864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.750864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649705 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.321 local terms energy: -163.205011 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -595.630923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737704 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.006 local terms energy: -158.162511 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.009970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371558 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.213 local terms energy: -155.064296 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.391 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -570.256662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428673 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.010 local terms energy: -147.822731 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.487 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -577.375316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801505 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.001 local terms energy: -156.724241 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.155 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -520.193151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.928204 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -153.726 Base-Backbone interact. energy: 12.433 local terms energy: -133.025516 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -505.471014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.471014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766247 (E_RNA) where: Base-Base interactions energy: -382.064 where: short stacking energy: -138.927 Base-Backbone interact. energy: 1.538 local terms energy: -125.239478 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -436.648659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.648659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892525 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -133.726 Base-Backbone interact. energy: -0.191 local terms energy: -117.504151 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 17.244 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -615.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.281142 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.002 local terms energy: -164.891728 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -609.888903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.888903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172058 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.000 local terms energy: -168.950499 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -590.222890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.497997 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.003 local terms energy: -159.645116 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -594.074095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103150 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.158 local terms energy: -165.074878 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -593.604161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928380 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -155.290136 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -579.366194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910222 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.002 local terms energy: -152.590790 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -569.578063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163143 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.026 local terms energy: -148.219653 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -508.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.007651 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -144.143 Base-Backbone interact. energy: 0.598 local terms energy: -117.482890 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -480.381209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.381209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.174271 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -127.140 Base-Backbone interact. energy: 1.620 local terms energy: -125.999479 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.793 (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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -432.020255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.020255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.156447 (E_RNA) where: Base-Base interactions energy: -340.243 where: short stacking energy: -125.130 Base-Backbone interact. energy: 1.022 local terms energy: -108.934695 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 16.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -613.420619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.420619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617779 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.004 local terms energy: -167.235222 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.561 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -609.395776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.395776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.762450 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -176.643 Base-Backbone interact. energy: -0.000 local terms energy: -168.064662 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -590.205367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474125 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -169.672 Base-Backbone interact. energy: 0.111 local terms energy: -156.274293 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.983 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -594.614767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678047 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.003 local terms energy: -163.580208 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -591.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963839 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.240467 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -572.688724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911369 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.002 local terms energy: -157.910284 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -568.395082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674349 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.011 local terms energy: -143.467587 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.696 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -509.216022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793754 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.666 local terms energy: -139.390372 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -37.853 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: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -446.954347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.954347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.178765 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -138.569 Base-Backbone interact. energy: 0.511 local terms energy: -119.605969 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 18.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -491.124485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.124485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222482 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -139.335 Base-Backbone interact. energy: 1.376 local terms energy: -115.452900 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.098 (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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.898866 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.041 local terms energy: -169.935504 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915121 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.041 local terms energy: -160.507638 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -587.906896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993133 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.043 local terms energy: -141.909107 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -593.532870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.532870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622086 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.001 local terms energy: -154.246091 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.808 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: 257 Temperature: 1.100000 Total energy: -577.716550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972605 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.004 local terms energy: -147.727277 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -564.043962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138191 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -148.928011 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.793 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -569.079548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459565 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.084 local terms energy: -139.553067 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -508.524245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.640181 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.685 local terms energy: -135.833949 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -461.014633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.108917 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -134.219 Base-Backbone interact. energy: -1.026 local terms energy: -125.593371 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 19.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -513.378917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.656577 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -143.322 Base-Backbone interact. energy: 3.786 local terms energy: -123.599646 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -41.015 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.595842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.595842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.616651 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.002 local terms energy: -170.498948 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.830 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -595.650447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112017 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.008 local terms energy: -165.430155 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -52.115 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -583.493508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513858 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.004 local terms energy: -150.101412 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.200 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -591.523478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652885 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -154.051483 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -579.687148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149405 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.010 local terms energy: -154.393135 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -578.308098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848953 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -151.525276 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -527.087993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.087993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868338 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -135.843 Base-Backbone interact. energy: 1.395 local terms energy: -143.891217 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -566.962929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174817 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.157 local terms energy: -140.221249 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -49.648 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -504.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.578873 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -140.932 Base-Backbone interact. energy: 5.769 local terms energy: -134.430712 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 4.847 (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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -448.531537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.190984 (E_RNA) where: Base-Base interactions energy: -345.748 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.189 local terms energy: -122.253753 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 19.659 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.880249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.194485 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -167.917688 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.859 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -602.792454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.792454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048514 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.002 local terms energy: -161.147264 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.706 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.412819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.968273 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.157 local terms energy: -162.416175 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -47.622 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -585.779890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940381 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.011 local terms energy: -155.831416 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.527770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597183 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.001 local terms energy: -148.764306 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -537.716353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.716353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870899 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -144.050 Base-Backbone interact. energy: 1.777 local terms energy: -139.341654 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -568.892894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329797 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.000 local terms energy: -149.185668 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.707 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -559.173378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451449 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -161.457 Base-Backbone interact. energy: 2.163 local terms energy: -145.824343 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -509.791338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.335868 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.020 local terms energy: -135.459443 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -433.681587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.756768 (E_RNA) where: Base-Base interactions energy: -326.250 where: short stacking energy: -113.315 Base-Backbone interact. energy: -1.365 local terms energy: -124.337395 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 18.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -611.390881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623222 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.002 local terms energy: -169.608208 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.680977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877797 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.005 local terms energy: -166.153257 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.719022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925976 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.088178 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -577.419987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730481 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.000 local terms energy: -156.644295 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -576.985087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259353 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.016 local terms energy: -151.637060 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -52.255 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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -531.018752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.018752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.757559 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -155.615 Base-Backbone interact. energy: 1.856 local terms energy: -136.566874 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -570.878422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172003 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.003 local terms energy: -144.793099 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -551.043779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463420 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.002 local terms energy: -140.491054 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.466 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -495.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789550 (E_RNA) where: Base-Base interactions energy: -368.052 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.241 local terms energy: -131.496460 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -450.242773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.242773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.897013 (E_RNA) where: Base-Base interactions energy: -344.385 where: short stacking energy: -126.043 Base-Backbone interact. energy: 0.539 local terms energy: -126.037149 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 18.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -610.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274695 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.000 local terms energy: -164.831777 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.811 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -600.733987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807814 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.002 local terms energy: -155.767638 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -601.155646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523880 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.005 local terms energy: -165.456116 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -586.262322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504281 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.003 local terms energy: -153.679277 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -589.958274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236164 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.007 local terms energy: -168.173819 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -578.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321971 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.005 local terms energy: -153.907530 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -522.780759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.780759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.256653 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -145.044 Base-Backbone interact. energy: 2.239 local terms energy: -128.897934 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -554.621165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.621165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317072 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.704 local terms energy: -145.778612 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -487.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728117 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.478 local terms energy: -136.788737 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -461.211665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.729792 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -136.032 Base-Backbone interact. energy: 4.614 local terms energy: -127.398617 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 14.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -597.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530404 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.010 local terms energy: -166.171703 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -52.446 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.287722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648827 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.000 local terms energy: -165.794898 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.787493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084549 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.006 local terms energy: -164.389993 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -590.567890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689462 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.003 local terms energy: -160.062162 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.454 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: 262 Temperature: 1.100000 Total energy: -581.434052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638029 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -151.301812 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -581.217339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818833 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.012 local terms energy: -157.280303 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -557.231198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809876 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.157 local terms energy: -135.549953 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.228 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -522.720758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.720758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324443 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -150.348 Base-Backbone interact. energy: 1.722 local terms energy: -126.749114 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -505.228369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.228369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.627151 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -139.329 Base-Backbone interact. energy: 1.182 local terms energy: -139.306547 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -434.043516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.043516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.457899 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -124.873 Base-Backbone interact. energy: 1.155 local terms energy: -109.842910 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 17.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.366849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.640722 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.003 local terms energy: -167.969822 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.711900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999237 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.249 local terms energy: -162.741495 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.508 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: 263 Temperature: 1.000000 Total energy: -598.054318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482346 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.001 local terms energy: -165.860800 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.471 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.658168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016288 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -155.785018 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -586.079258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274454 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.003 local terms energy: -149.041191 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -584.278175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792206 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.004 local terms energy: -155.403245 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -556.998366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785229 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.006 local terms energy: -142.216844 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -511.360725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687945 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.428 local terms energy: -134.687232 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -512.993981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.993981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.572153 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -142.683 Base-Backbone interact. energy: 1.727 local terms energy: -131.273639 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -41.672 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -441.888140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.541414 (E_RNA) where: Base-Base interactions energy: -316.672 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.810 local terms energy: -141.059550 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 16.653 (S_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: 264 Temperature: 0.900000 Total energy: -610.902388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182942 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.242 local terms energy: -163.211161 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.071 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.175692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.175692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275292 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.003 local terms energy: -162.668039 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.856461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154701 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.044 local terms energy: -163.919142 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -606.165346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274059 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.000 local terms energy: -159.878857 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -585.246494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872558 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.015 local terms energy: -156.721446 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.725 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -580.184392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192104 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.002 local terms energy: -146.793391 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -574.149412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543869 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.003 local terms energy: -146.818099 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -510.882189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.120737 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -134.054 Base-Backbone interact. energy: 2.708 local terms energy: -138.519038 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -477.767168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239410 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.251 local terms energy: -138.191058 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 16.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -483.461691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.909233 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -131.995 Base-Backbone interact. energy: 0.855 local terms energy: -129.765505 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -608.781101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.781101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077280 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.001 local terms energy: -163.776812 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.716214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991894 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.127 local terms energy: -158.205030 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.964894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079717 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.002 local terms energy: -146.941913 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -50.992 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -600.595751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.595751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890756 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.002 local terms energy: -162.551300 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.479548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669259 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.002 local terms energy: -141.479969 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -46.283 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -576.123333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537989 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.002 local terms energy: -153.419743 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -51.262 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: 265 Temperature: 1.200000 Total energy: -574.237580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506345 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -148.739762 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -478.254993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.254993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029438 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.490 local terms energy: -132.916854 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 17.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -492.576836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.576836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609290 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -141.516 Base-Backbone interact. energy: 1.029 local terms energy: -120.615904 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -506.809824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.609644 (E_RNA) where: Base-Base interactions energy: -373.609 where: short stacking energy: -134.337 Base-Backbone interact. energy: 0.091 local terms energy: -134.091525 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -603.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300722 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.259383 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.921861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277195 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.042 local terms energy: -160.085773 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -598.675750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789353 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -165.604328 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -598.919059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992056 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.846752 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332480 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.010 local terms energy: -157.137549 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.303 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -579.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752793 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.002 local terms energy: -152.973787 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -570.788240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957456 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -153.218612 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.018 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -499.495533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181815 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.820 local terms energy: -146.808981 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 15.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -495.866805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993240 (E_RNA) where: Base-Base interactions energy: -362.420 where: short stacking energy: -140.546 Base-Backbone interact. energy: 2.504 local terms energy: -137.077735 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -475.129411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.447100 (E_RNA) where: Base-Base interactions energy: -347.082 where: short stacking energy: -127.373 Base-Backbone interact. energy: 0.995 local terms energy: -132.360623 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -42.248 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -608.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316413 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.004887 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.315112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.409160 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.013 local terms energy: -167.175364 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -590.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564540 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.007 local terms energy: -155.012923 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -592.410569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565548 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.610 local terms energy: -158.249485 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -573.909348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099416 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.042 local terms energy: -150.865790 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -50.112 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -577.483920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558328 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.219 local terms energy: -151.959463 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -566.174575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338061 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.006 local terms energy: -151.966528 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.517 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -493.085982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.049456 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -136.718 Base-Backbone interact. energy: 1.295 local terms energy: -134.017116 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -471.399521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371028 (E_RNA) where: Base-Base interactions energy: -359.306 where: short stacking energy: -133.523 Base-Backbone interact. energy: 5.543 local terms energy: -132.608374 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 14.972 (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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -475.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182403 (E_RNA) where: Base-Base interactions energy: -356.005 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.482 local terms energy: -119.695980 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -606.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120318 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.221 local terms energy: -169.812421 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -600.265221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384159 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.607 local terms energy: -163.012580 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -601.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720556 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.001 local terms energy: -159.331959 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -591.757930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201510 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.002 local terms energy: -164.510075 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -588.702111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.702111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095276 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.003 local terms energy: -162.899786 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.012 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: 268 Temperature: 1.150000 Total energy: -583.303964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875376 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.043 local terms energy: -153.466076 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.269 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -567.511098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981406 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.053379 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -515.102531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.102531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739504 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -143.298 Base-Backbone interact. energy: 4.607 local terms energy: -131.170432 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -37.617 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -483.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707331 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -136.910 Base-Backbone interact. energy: 4.341 local terms energy: -146.117848 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 16.588 (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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -484.571251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.571251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327914 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.520 local terms energy: -137.496323 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 1.757 (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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.256539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914554 (E_RNA) where: Base-Base interactions energy: -447.078 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.126 local terms energy: -161.710959 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -52.261 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.971857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171435 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.564410 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.716 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.177211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465765 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.281 local terms energy: -153.055305 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -587.324555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.324555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559501 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.001 local terms energy: -153.397566 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -585.106016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467795 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.904294 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.964 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -573.815636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115396 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.001 local terms energy: -143.500242 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -568.841536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218986 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.001 local terms energy: -155.561988 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -506.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.754153 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.721 local terms energy: -125.205745 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -471.750289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010195 (E_RNA) where: Base-Base interactions energy: -344.865 where: short stacking energy: -125.363 Base-Backbone interact. energy: 7.651 local terms energy: -149.796390 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 15.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -502.985639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.572179 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.396 local terms energy: -137.490591 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -36.168 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.637725 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.013 local terms energy: -168.543379 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.926 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -608.064919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.064919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.155596 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.003 local terms energy: -165.485908 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -590.166476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352559 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.007 local terms energy: -147.482697 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -588.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374276 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.015 local terms energy: -161.409278 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -588.053071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.053071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289491 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -158.513900 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -571.819000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087905 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.012 local terms energy: -150.676233 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.669767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.844418 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.000 local terms energy: -148.276875 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.335 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -508.763865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.763865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.236337 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.419 local terms energy: -139.313432 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -487.644158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.340057 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -136.977 Base-Backbone interact. energy: 1.355 local terms energy: -117.376479 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -448.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.821106 (E_RNA) where: Base-Base interactions energy: -330.630 where: short stacking energy: -117.517 Base-Backbone interact. energy: 1.189 local terms energy: -132.379243 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -601.889199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.889199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962887 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -159.321115 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.848 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.250417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545235 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.000 local terms energy: -166.255065 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.036 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -597.140251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.256600 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -156.565229 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025703 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.002 local terms energy: -150.553009 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -590.687482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114873 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.000 local terms energy: -160.486850 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.900 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -575.606841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718247 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.002 local terms energy: -148.625398 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -560.624211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821188 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.138 local terms energy: -142.243986 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -515.487863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994572 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.529 local terms energy: -130.304226 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -513.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576644 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.523 local terms energy: -132.653240 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -464.020170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.020170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237013 (E_RNA) where: Base-Base interactions energy: -352.064 where: short stacking energy: -130.507 Base-Backbone interact. energy: 1.309 local terms energy: -134.481447 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 21.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.778913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198585 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.000 local terms energy: -164.822194 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.672603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.746037 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.002 local terms energy: -161.610758 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.106603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183912 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.009 local terms energy: -153.873469 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -591.968754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383517 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.289 local terms energy: -162.611124 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.339 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -587.142636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392190 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.561 local terms energy: -157.362987 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.639 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -580.266749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485957 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.000 local terms energy: -153.635580 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -513.626606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.626606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416650 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -150.744 Base-Backbone interact. energy: 0.092 local terms energy: -128.607840 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -567.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126847 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.001 local terms energy: -144.623860 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -493.361470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.361470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.288154 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -135.065 Base-Backbone interact. energy: 1.267 local terms energy: -126.275367 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -454.574531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.574531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.426320 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -140.562 Base-Backbone interact. energy: 6.214 local terms energy: -115.204947 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 16.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -612.426895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.426895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794951 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.002 local terms energy: -173.031794 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.860 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.722915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126548 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.638178 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.090911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495956 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.007 local terms energy: -159.256294 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.432 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680704 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.653 local terms energy: -169.323798 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -583.427747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859163 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.001 local terms energy: -148.801957 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -535.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347377 (E_RNA) where: Base-Base interactions energy: -403.908 where: short stacking energy: -150.728 Base-Backbone interact. energy: 2.170 local terms energy: -134.609348 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.912 (S_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: 273 Temperature: 1.200000 Total energy: -573.487233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920032 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.003 local terms energy: -151.589548 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -557.589141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297285 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.177 local terms energy: -139.089450 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -499.386410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.386410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.258177 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -133.075 Base-Backbone interact. energy: 0.616 local terms energy: -137.509284 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -469.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.125695 (E_RNA) where: Base-Base interactions energy: -357.284 where: short stacking energy: -132.494 Base-Backbone interact. energy: 0.295 local terms energy: -126.136762 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -613.581919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.581919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.770923 (E_RNA) where: Base-Base interactions energy: -447.006 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.002 local terms energy: -166.762569 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.512 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -607.869039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158454 (E_RNA) where: Base-Base interactions energy: -445.347 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.215 local terms energy: -162.596832 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -602.611524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699568 (E_RNA) where: Base-Base interactions energy: -443.003 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.695757 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.522 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.417507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719496 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.010 local terms energy: -167.107011 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.327 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: 274 Temperature: 1.100000 Total energy: -541.110937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417002 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -152.378 Base-Backbone interact. energy: 2.119 local terms energy: -141.906955 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -571.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366330 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.000 local terms energy: -153.937296 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.875 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.860416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970924 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.002 local terms energy: -164.633266 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.255 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -563.743640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120603 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.002 local terms energy: -143.365168 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -475.229969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.229969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.984965 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -135.167 Base-Backbone interact. energy: 1.826 local terms energy: -138.725016 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 17.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -484.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057163 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -140.654 Base-Backbone interact. energy: 1.262 local terms energy: -123.787589 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -611.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145696 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.001 local terms energy: -166.443296 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -606.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106720 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.002 local terms energy: -156.317372 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.215982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728631 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -160.966866 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.281 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.739694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909474 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.014 local terms energy: -148.159602 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -533.610922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.610922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707053 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.601 local terms energy: -138.524869 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.771568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232390 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.001 local terms energy: -152.310464 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.011 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -568.893267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329088 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.018 local terms energy: -154.700097 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -557.489868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532898 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.007 local terms energy: -140.826220 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -454.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.808539 (E_RNA) where: Base-Base interactions energy: -336.251 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.844 local terms energy: -133.714215 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 16.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -486.447163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.447163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835811 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -141.509 Base-Backbone interact. energy: 2.957 local terms energy: -117.008693 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -40.231 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.676729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.676729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938354 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.042 local terms energy: -170.614674 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.867785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193329 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.953908 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -603.429785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611446 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.001 local terms energy: -164.913593 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -584.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725188 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.008 local terms energy: -154.571682 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -574.597914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784179 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.292 local terms energy: -151.224390 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.294 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -535.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693361 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -144.661 Base-Backbone interact. energy: 2.407 local terms energy: -141.638734 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -557.624167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920337 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.043 local terms energy: -128.487411 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -48.568 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -562.582494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899181 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.002 local terms energy: -153.515010 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -495.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245572 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.172 local terms energy: -118.514271 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -435.317045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.317045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395957 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.030 local terms energy: -115.428753 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -613.082381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.148183 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.002 local terms energy: -173.008851 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.214900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402502 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -163.112719 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -598.069119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367647 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.002 local terms energy: -159.692569 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -584.845532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484137 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.005 local terms energy: -154.613893 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -575.937902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152207 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.014 local terms energy: -155.087864 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.292 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -570.832197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243438 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -142.038765 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -521.222026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.222026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084809 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -143.355 Base-Backbone interact. energy: 0.254 local terms energy: -138.621526 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -560.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123508 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.633 local terms energy: -148.145576 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -47.586 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -488.607747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901882 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.400 local terms energy: -114.801300 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -37.051 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -443.298703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.298703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.685354 (E_RNA) where: Base-Base interactions energy: -325.396 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.355 local terms energy: -131.934392 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 14.387 (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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -614.635309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079769 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.041 local terms energy: -170.259812 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -608.569239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721038 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.000 local terms energy: -161.099576 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -602.704714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138458 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.510155 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.019 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -593.537460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847942 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.000 local terms energy: -154.847387 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.120691 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.041 local terms energy: -154.964107 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -573.254618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853357 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.001 local terms energy: -155.648171 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -562.493835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828269 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -139.835396 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.437 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -510.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.928373 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.175 local terms energy: -129.163312 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.811 (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: 278 Temperature: 1.300000 Total energy: -507.030329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.030329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196223 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -137.451 Base-Backbone interact. energy: -1.169 local terms energy: -117.425193 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -37.369 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -442.223252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.223252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.547464 (E_RNA) where: Base-Base interactions energy: -330.218 where: short stacking energy: -119.038 Base-Backbone interact. energy: -1.182 local terms energy: -128.147589 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 17.324 (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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.865653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.269542 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.003 local terms energy: -165.100948 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -52.477 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.405873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665091 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.001 local terms energy: -157.906841 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.387278 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.173 local terms energy: -158.016517 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -596.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564280 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.002 local terms energy: -161.152675 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -46.484 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -583.714392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086467 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.009 local terms energy: -147.740775 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.721557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642550 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.162 local terms energy: -146.363901 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -574.172865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451696 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.002 local terms energy: -144.165130 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.459 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -511.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634073 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.572 local terms energy: -125.662536 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.498 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -501.910853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.910853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.966311 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -137.479 Base-Backbone interact. energy: 3.710 local terms energy: -140.422152 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -433.652651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.652651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.805750 (E_RNA) where: Base-Base interactions energy: -327.519 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.483 local terms energy: -118.804054 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -602.158492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.158492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502087 (E_RNA) where: Base-Base interactions energy: -447.880 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.621189 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.672525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982941 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.555904 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.260 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: 280 Temperature: 1.000000 Total energy: -605.010726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149495 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.001 local terms energy: -160.544627 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311711 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.245 local terms energy: -159.041354 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.639 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -582.444261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875393 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.038 local terms energy: -166.193705 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -570.214189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654922 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.123 local terms energy: -153.875488 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -573.473887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869996 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.000 local terms energy: -155.411651 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -512.159724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558140 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -145.782 Base-Backbone interact. energy: 0.720 local terms energy: -124.989162 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -467.067069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.712518 (E_RNA) where: Base-Base interactions energy: -338.234 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.355 local terms energy: -146.123665 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 17.645 (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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -493.148306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.148306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.217200 (E_RNA) where: Base-Base interactions energy: -361.893 where: short stacking energy: -136.435 Base-Backbone interact. energy: -1.180 local terms energy: -131.144003 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -605.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.816162 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.004 local terms energy: -160.296025 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.372 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: 281 Temperature: 0.950000 Total energy: -602.968963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050120 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.001 local terms energy: -158.504084 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.347994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505700 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.002 local terms energy: -155.748015 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.115 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: 281 Temperature: 1.050000 Total energy: -588.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679320 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.215 local terms energy: -158.734973 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -576.651795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.910404 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.002 local terms energy: -148.856605 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169766 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.212 local terms energy: -141.205864 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892138 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.172 local terms energy: -142.795474 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -508.226519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.226519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.479941 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -143.704 Base-Backbone interact. energy: 3.655 local terms energy: -125.637764 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -37.442 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -452.800405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.361750 (E_RNA) where: Base-Base interactions energy: -329.437 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.177 local terms energy: -136.748135 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 13.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -506.778665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508093 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -135.275 Base-Backbone interact. energy: 2.828 local terms energy: -140.786695 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.669 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -603.058985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176908 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -159.410737 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.735 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -601.631977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811636 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.122 local terms energy: -159.245075 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.707 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -603.078811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157847 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -165.201713 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -585.706150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.706150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150933 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.002 local terms energy: -154.014455 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -578.278137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576577 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.001 local terms energy: -158.456981 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -558.458944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838119 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.161 local terms energy: -142.681728 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109736 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.005 local terms energy: -140.540501 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -510.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241386 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -144.913 Base-Backbone interact. energy: -1.033 local terms energy: -126.902221 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 3.117 (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: 282 Temperature: 1.300000 Total energy: -508.347778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.347778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.047004 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -137.580 Base-Backbone interact. energy: 3.101 local terms energy: -130.946533 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -443.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802953 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.175 local terms energy: -120.012091 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -610.687046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.728058 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.002 local terms energy: -167.316191 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502308 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -167.123746 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -602.471215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763713 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -176.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.415846 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.212 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -600.095468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224228 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -161.455028 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -575.441066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.441066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686407 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.012 local terms energy: -135.059243 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -563.256093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.256093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299529 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.005 local terms energy: -142.317157 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -558.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184340 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.004 local terms energy: -141.980903 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -49.479 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -518.723205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.723205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341668 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -144.351 Base-Backbone interact. energy: 0.057 local terms energy: -130.736789 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -515.671543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.671543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286554 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.459 local terms energy: -117.717597 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -452.630912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.630912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.028926 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.233 local terms energy: -127.700507 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -609.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493509 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.285 local terms energy: -169.040980 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.995486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307087 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.000 local terms energy: -166.646499 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -598.480672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646823 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.005 local terms energy: -156.112062 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -602.672017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871030 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.004 local terms energy: -165.586122 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -53.230 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: 284 Temperature: 1.100000 Total energy: -579.106148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359522 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.002 local terms energy: -154.774290 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -563.916432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407164 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -159.120 Base-Backbone interact. energy: 1.224 local terms energy: -152.143353 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -517.944336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.945307 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -142.711 Base-Backbone interact. energy: 2.465 local terms energy: -136.358528 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 2.001 (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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -566.159019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565164 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.239 local terms energy: -143.291912 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -46.961 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -502.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369842 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.274 local terms energy: -120.802918 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.996 (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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -437.587149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.355960 (E_RNA) where: Base-Base interactions energy: -343.469 where: short stacking energy: -135.308 Base-Backbone interact. energy: 5.603 local terms energy: -112.490495 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 12.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.005000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101488 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.041 local terms energy: -171.427364 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -50.349 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -603.994217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094033 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.005 local terms energy: -163.117670 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -597.536622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834489 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.001 local terms energy: -162.379923 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.092 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -590.915323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171399 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.249 local terms energy: -163.424961 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -580.462390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737528 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -150.338523 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -543.864854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.864854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268559 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -152.815 Base-Backbone interact. energy: 2.022 local terms energy: -136.848536 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -575.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119062 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -155.292606 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -519.225154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.341686 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.074 local terms energy: -139.778805 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -40.404 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -553.848078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.089670 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.001 local terms energy: -135.580190 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -463.342493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.342493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.110686 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.972 local terms energy: -114.461284 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 12.768 (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: 286 Temperature: 0.900000 Total energy: -613.807132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871485 (E_RNA) where: Base-Base interactions energy: -450.587 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.010 local terms energy: -163.273760 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.974 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -613.080579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.080579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.148894 (E_RNA) where: Base-Base interactions energy: -449.971 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.000 local terms energy: -163.358896 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -600.084720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376093 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.002 local terms energy: -169.073104 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.418 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: 286 Temperature: 1.050000 Total energy: -588.577394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.015121 (E_RNA) where: Base-Base interactions energy: -426.169 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.021 local terms energy: -162.825502 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -583.040570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378037 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.041 local terms energy: -157.636788 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -533.371279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953204 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -148.497 Base-Backbone interact. energy: 0.570 local terms energy: -134.446035 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -43.278 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -553.231430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.433882 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.576 local terms energy: -132.176924 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -516.296981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.296981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.635603 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -136.552 Base-Backbone interact. energy: 1.313 local terms energy: -131.965516 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -560.693099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082109 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.004 local terms energy: -140.214346 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -49.666 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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -452.905803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563392 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.698 local terms energy: -124.694628 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 14.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.278761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439951 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.360 local terms energy: -166.190863 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.950 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.512196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.512196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707062 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.279 local terms energy: -163.668669 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.892654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.058795 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.503984 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -52.338 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: 287 Temperature: 1.050000 Total energy: -599.165962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387725 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.002 local terms energy: -158.654945 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.413 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330506 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.011 local terms energy: -149.968670 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -49.432 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -563.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193773 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.001 local terms energy: -142.300852 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -521.957155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.957155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600342 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -149.030 Base-Backbone interact. energy: 1.147 local terms energy: -130.650264 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -38.155 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -563.480443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849728 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.018 local terms energy: -146.280964 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -500.488478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269573 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.239 local terms energy: -130.002801 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -457.407155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.407155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.999014 (E_RNA) where: Base-Base interactions energy: -346.123 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.172 local terms energy: -125.703204 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 14.592 (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: 288 Temperature: 0.900000 Total energy: -604.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139173 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.001 local terms energy: -158.856477 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.328 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: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -607.974101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279279 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.197 local terms energy: -167.414826 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.616 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -598.104557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390049 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.002 local terms energy: -157.879730 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.910148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101912 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.002 local terms energy: -157.982404 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -586.118262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308684 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.012 local terms energy: -153.212462 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -574.579379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902019 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -157.972 Base-Backbone interact. energy: 0.218 local terms energy: -155.701332 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -570.154993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332175 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.001 local terms energy: -148.928314 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -500.234031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.234031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.805494 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -139.791 Base-Backbone interact. energy: 1.143 local terms energy: -124.708414 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -39.314 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -481.714490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586399 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.088 local terms energy: -139.749219 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 15.872 (S_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: 288 Temperature: 1.350000 Total energy: -492.966474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343042 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -138.379 Base-Backbone interact. energy: 0.533 local terms energy: -122.561053 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -36.671 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197912 (E_RNA) where: Base-Base interactions energy: -450.955 where: short stacking energy: -177.393 Base-Backbone interact. energy: -0.238 local terms energy: -158.003972 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -51.095 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -606.233930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315650 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.000 local terms energy: -162.329410 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.967 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -601.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081422 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.001 local terms energy: -161.745350 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.912934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107912 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.201733 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.138 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -589.914347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142062 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.001 local terms energy: -167.037548 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -49.763 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -584.102405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305433 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.006 local terms energy: -150.925298 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -572.725663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790413 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.008 local terms energy: -150.015190 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -51.119 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -483.161232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.001871 (E_RNA) where: Base-Base interactions energy: -372.539 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.371 local terms energy: -122.092180 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 11.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -505.871584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.871584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280349 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -139.490 Base-Backbone interact. energy: 1.554 local terms energy: -129.690928 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -506.088938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.088938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379155 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -139.188 Base-Backbone interact. energy: 2.186 local terms energy: -136.180261 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 5.290 (S_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: 290 Temperature: 0.900000 Total energy: -609.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922399 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.412 local terms energy: -168.174355 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.263018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640593 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.001 local terms energy: -166.594562 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -596.272067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303073 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.004 local terms energy: -164.427283 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.364 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -587.359370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595130 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.122 local terms energy: -155.511077 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -590.345185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655445 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.002 local terms energy: -161.379722 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -580.152613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317726 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.197 local terms energy: -152.457742 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -564.655969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307360 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.005 local terms energy: -148.494712 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -471.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.640241 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -138.108 Base-Backbone interact. energy: 0.548 local terms energy: -122.102273 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 18.031 (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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -506.044389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.044389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.047946 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -139.079 Base-Backbone interact. energy: 3.910 local terms energy: -135.200945 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -491.977032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.977032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.929248 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.263 local terms energy: -133.890812 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.567896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.567896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722992 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.004 local terms energy: -160.191938 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.333 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.098299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.098299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152810 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.006 local terms energy: -163.437532 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.862 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -592.634419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107265 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.000 local terms energy: -155.796389 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -591.878678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284149 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.001 local terms energy: -157.153784 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -574.588658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850315 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.239 local terms energy: -156.600111 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.262 (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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.171726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135450 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.000 local terms energy: -148.408770 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -577.817835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251920 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.183 local terms energy: -160.125187 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -519.097174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.097174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630803 (E_RNA) where: Base-Base interactions energy: -378.331 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.167 local terms energy: -142.132958 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -39.515 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -463.066036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.066036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.724412 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -138.530 Base-Backbone interact. energy: 0.677 local terms energy: -125.417762 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 14.658 (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: 291 Temperature: 1.350000 Total energy: -493.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812764 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.441 local terms energy: -121.693220 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 3.838 (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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.080156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.266577 (E_RNA) where: Base-Base interactions energy: -447.627 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.004 local terms energy: -161.635062 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -599.672815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.672815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871207 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.042 local terms energy: -163.060427 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -596.877187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385935 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.537014 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.339 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -593.959436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288776 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.157 local terms energy: -155.861425 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244363 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.001 local terms energy: -153.741240 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.990615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038203 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.004 local terms energy: -152.970614 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -569.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869294 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.004 local terms energy: -139.283328 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -501.737790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.790607 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.545 local terms energy: -138.273277 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -497.677052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.855762 (E_RNA) where: Base-Base interactions energy: -367.124 where: short stacking energy: -137.847 Base-Backbone interact. energy: -1.136 local terms energy: -130.595300 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -40.395 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -443.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.837990 (E_RNA) where: Base-Base interactions energy: -324.696 where: short stacking energy: -123.041 Base-Backbone interact. energy: 0.327 local terms energy: -131.469738 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -33.123 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -611.600427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775571 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.156 local terms energy: -171.797591 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.209 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.555059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073884 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.002 local terms energy: -162.085841 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -584.022340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168584 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.123 local terms energy: -157.756609 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.886450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060768 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.011 local terms energy: -154.681822 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -583.845742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202224 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.157 local terms energy: -151.060903 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.195 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.297064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556575 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -160.251 Base-Backbone interact. energy: 0.561 local terms energy: -159.864193 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.306 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -568.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632543 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.007 local terms energy: -152.774357 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -510.308934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.308934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.792036 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -138.859 Base-Backbone interact. energy: 2.108 local terms energy: -127.413806 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -506.460751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.460751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955928 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -136.862 Base-Backbone interact. energy: 4.700 local terms energy: -133.525094 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -36.833 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: 293 Temperature: 1.350000 Total energy: -458.238997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.092445 (E_RNA) where: Base-Base interactions energy: -344.759 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.342 local terms energy: -128.990884 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 15.853 (S_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: 294 Temperature: 0.900000 Total energy: -609.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132835 (E_RNA) where: Base-Base interactions energy: -448.398 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.001 local terms energy: -161.745958 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085275 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.001 local terms energy: -169.820186 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.417982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716001 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.002 local terms energy: -162.322647 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.628 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -577.373098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786196 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.005 local terms energy: -156.403997 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -575.446235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592970 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.007 local terms energy: -152.847703 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.340 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -576.936234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367970 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.002 local terms energy: -147.563415 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -48.661 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -584.072286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275604 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.002 local terms energy: -147.165091 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -51.858 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -509.874685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.874685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.672016 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -142.817 Base-Backbone interact. energy: 0.827 local terms energy: -134.937518 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.797 (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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -518.078646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226283 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.513 local terms energy: -129.861264 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.184 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: 294 Temperature: 1.350000 Total energy: -465.710638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.573542 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -135.899 Base-Backbone interact. energy: 0.117 local terms energy: -124.662150 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 13.863 (S_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: 295 Temperature: 0.900000 Total energy: -607.368482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.598457 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.041 local terms energy: -171.254905 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.851032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999819 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.002 local terms energy: -165.138037 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.586 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: 295 Temperature: 1.000000 Total energy: -601.190168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519025 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.252 local terms energy: -159.277686 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.717681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116374 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.006 local terms energy: -153.535726 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.417115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926698 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.532 local terms energy: -158.263018 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.364 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: 295 Temperature: 1.150000 Total energy: -582.960049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192114 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.872692 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.342 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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -572.673891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048260 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.008 local terms energy: -160.257068 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -503.536570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.536570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.835172 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -144.204 Base-Backbone interact. energy: -1.562 local terms energy: -129.629755 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -509.455009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.455009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.241886 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -138.013 Base-Backbone interact. energy: 2.427 local terms energy: -142.316221 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -450.375403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.375403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.558124 (E_RNA) where: Base-Base interactions energy: -339.972 where: short stacking energy: -133.850 Base-Backbone interact. energy: 4.659 local terms energy: -131.244845 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 16.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.290905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445891 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.280 local terms energy: -168.914893 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -601.655771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933064 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.000 local terms energy: -156.156157 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -600.007854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234474 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -163.023354 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -589.123052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379922 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.007 local terms energy: -158.983450 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -594.541310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122883 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.004 local terms energy: -162.006240 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.403 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -592.871387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614301 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -176.475 Base-Backbone interact. energy: -0.001 local terms energy: -154.143326 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.374 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -567.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637326 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.002 local terms energy: -154.423367 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -509.696312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.821033 (E_RNA) where: Base-Base interactions energy: -371.869 where: short stacking energy: -141.585 Base-Backbone interact. energy: 0.708 local terms energy: -140.659922 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -453.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.127315 (E_RNA) where: Base-Base interactions energy: -340.991 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.773 local terms energy: -127.363033 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 15.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -478.637087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.637087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.407524 (E_RNA) where: Base-Base interactions energy: -372.998 where: short stacking energy: -136.697 Base-Backbone interact. energy: -1.200 local terms energy: -106.209365 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.770 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.612086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.725993 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -177.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.470369 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346839 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -160.277844 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -606.592730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732201 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.000 local terms energy: -168.829106 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -586.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428596 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.020 local terms energy: -156.723979 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -587.677386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139775 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.006 local terms energy: -160.172068 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -572.293620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542867 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.003 local terms energy: -151.914626 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -578.472240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121876 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.254966 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.277 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -472.321551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.321551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.271406 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -135.370 Base-Backbone interact. energy: 2.895 local terms energy: -126.343079 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 12.950 (S_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: 297 Temperature: 1.300000 Total energy: -489.337859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.337859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221990 (E_RNA) where: Base-Base interactions energy: -358.911 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.523 local terms energy: -132.787569 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 2.884 (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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -503.001868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.001868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727565 (E_RNA) where: Base-Base interactions energy: -375.828 where: short stacking energy: -132.587 Base-Backbone interact. energy: 0.054 local terms energy: -127.953697 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.407710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.407710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.535117 (E_RNA) where: Base-Base interactions energy: -450.095 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.002 local terms energy: -160.437168 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.783188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148768 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.291 local terms energy: -161.959068 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -606.780017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861670 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.000 local terms energy: -165.078215 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.841889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344611 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.000 local terms energy: -154.578477 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -591.077077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591100 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.004 local terms energy: -156.317037 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -587.778672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017663 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.006 local terms energy: -154.889235 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -574.407094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573345 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -152.374916 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.977 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -479.266302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.266302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999870 (E_RNA) where: Base-Base interactions energy: -351.069 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.036 local terms energy: -139.894672 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -515.285620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.285620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678721 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -139.173 Base-Backbone interact. energy: 2.964 local terms energy: -134.410488 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -486.721058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.721058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.139768 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -142.434 Base-Backbone interact. energy: 6.273 local terms energy: -134.064229 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 2.419 (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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -613.569890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.569890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640835 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -167.567 Base-Backbone interact. energy: 0.132 local terms energy: -174.897837 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -608.512037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653729 (E_RNA) where: Base-Base interactions energy: -451.655 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.124 local terms energy: -156.874664 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -601.102185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.102185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172269 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.000 local terms energy: -162.226001 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -594.757986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923691 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.004 local terms energy: -158.039333 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.260 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -593.056149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411486 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -155.930293 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -576.791036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308369 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.004 local terms energy: -156.811781 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -568.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184916 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.156 local terms energy: -151.463331 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -511.837886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.471252 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.304 local terms energy: -144.132964 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -463.890915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.890915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.924571 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -135.515 Base-Backbone interact. energy: -1.015 local terms energy: -117.106399 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 15.034 (S_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: 299 Temperature: 1.350000 Total energy: -482.088127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118372 (E_RNA) where: Base-Base interactions energy: -347.095 where: short stacking energy: -130.058 Base-Backbone interact. energy: 0.420 local terms energy: -139.443018 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 4.030 (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: 300 Temperature: 0.900000 Total energy: -600.834238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080799 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.003 local terms energy: -162.557528 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -601.427869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523257 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.000 local terms energy: -158.533522 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -600.516282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.516282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707880 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -165.952766 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.018895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425752 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.002 local terms energy: -151.469253 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -584.065500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139127 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.007 local terms energy: -155.872384 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.503 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -571.821102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000817 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.126 local terms energy: -154.622998 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -563.349397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964188 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.003 local terms energy: -149.468163 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -519.876617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601465 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -133.708 Base-Backbone interact. energy: 2.066 local terms energy: -141.464316 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -506.441918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.049041 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.172 local terms energy: -130.475463 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -443.392847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.392847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074748 (E_RNA) where: Base-Base interactions energy: -332.466 where: short stacking energy: -125.968 Base-Backbone interact. energy: -1.099 local terms energy: -127.510164 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 17.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.971029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.971029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119889 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -162.853928 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.502 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.523392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783100 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.002 local terms energy: -158.063844 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -49.984 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -599.173745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534269 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.149 local terms energy: -167.604032 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -591.851136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373836 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.001 local terms energy: -162.463759 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.021 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -585.683162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261699 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.059 local terms energy: -151.615396 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -582.547848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.547848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836103 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.160 local terms energy: -152.683514 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -567.162987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112383 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.001 local terms energy: -147.688176 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.480 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -505.435038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047732 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -131.170 Base-Backbone interact. energy: -1.174 local terms energy: -134.699405 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -493.406506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.406506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385322 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.840 local terms energy: -137.295070 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -465.635554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.635554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.380743 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.698 local terms energy: -124.431683 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 14.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -602.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914753 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.002 local terms energy: -162.584270 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.478 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.746901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934452 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.044 local terms energy: -158.083987 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.233849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.233849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715375 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.020 local terms energy: -160.820521 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.323 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -597.817432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110474 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.000 local terms energy: -165.077596 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.555 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: 302 Temperature: 1.100000 Total energy: -591.060519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.060519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264401 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.004 local terms energy: -163.349019 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -579.578987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994782 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.003 local terms energy: -155.066769 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.618234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.618234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.769621 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.042 local terms energy: -147.396159 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.788 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: 302 Temperature: 1.250000 Total energy: -507.273561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.273561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.712372 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.558 local terms energy: -127.833859 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -500.554309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.554309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769482 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -142.266 Base-Backbone interact. energy: 4.112 local terms energy: -126.088092 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -35.022 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -450.585408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.585408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.101736 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -134.170 Base-Backbone interact. energy: -1.108 local terms energy: -123.693720 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 18.516 (S_DIST_RNA) chem. 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: -604.017518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302962 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -171.381000 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816027 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -156.557984 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.020 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: 303 Temperature: 1.000000 Total energy: -596.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213399 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.002 local terms energy: -165.148889 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -52.692 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.357816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509782 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.004 local terms energy: -152.588540 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -585.387310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716623 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.169 local terms energy: -156.924401 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.291 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -584.541304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651566 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.212 local terms energy: -156.481766 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -574.101852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446032 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.010 local terms energy: -146.940570 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -513.070440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.105375 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.819 local terms energy: -137.869225 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.436260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.436260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941492 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -136.194 Base-Backbone interact. energy: 2.517 local terms energy: -132.739986 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -442.778173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542918 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -122.595 Base-Backbone interact. energy: 1.711 local terms energy: -113.991517 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -604.952550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.062984 (E_RNA) where: Base-Base interactions energy: -445.726 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.007 local terms energy: -159.330693 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -610.450372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.450372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567636 (E_RNA) where: Base-Base interactions energy: -447.557 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.001 local terms energy: -163.009705 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.864653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342816 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.004 local terms energy: -159.735825 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -596.235769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318197 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.000 local terms energy: -156.796858 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.598 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -591.910345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048251 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.005 local terms energy: -150.591417 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -47.568 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -584.661111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.661111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900802 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.002 local terms energy: -148.896887 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.405 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -583.644974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822871 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.157 local terms energy: -152.863040 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -487.669973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.669973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229724 (E_RNA) where: Base-Base interactions energy: -358.749 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.168 local terms energy: -130.313140 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.560 (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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -512.752727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039479 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.102 local terms energy: -125.125314 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -38.482 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -455.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.263836 (E_RNA) where: Base-Base interactions energy: -334.143 where: short stacking energy: -130.573 Base-Backbone interact. energy: 0.958 local terms energy: -134.079384 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 12.181 (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: 305 Temperature: 0.900000 Total energy: -615.115915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.115915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.212417 (E_RNA) where: Base-Base interactions energy: -447.930 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.123 local terms energy: -167.159394 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -602.603433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.899994 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.001 local terms energy: -168.441411 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -52.203 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -593.909075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316972 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.002 local terms energy: -166.323662 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.669 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -588.469114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773265 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.001 local terms energy: -161.302500 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.111668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387747 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.008 local terms energy: -154.498154 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -580.236806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495788 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.002 local terms energy: -148.172471 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -564.472523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919453 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.128 local terms energy: -153.516871 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -514.185842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384661 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -138.142 Base-Backbone interact. energy: 5.731 local terms energy: -128.489701 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -39.977 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -485.390137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.850007 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -138.464 Base-Backbone interact. energy: 1.153 local terms energy: -111.462976 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -442.174941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.174941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.787962 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.113 local terms energy: -126.178513 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.009500 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.004 local terms energy: -171.747652 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.771662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991536 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.146 local terms energy: -157.841238 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.061 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -590.976047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314172 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.002 local terms energy: -160.731671 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.952 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -586.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823335 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -155.911839 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104766 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.001 local terms energy: -155.081453 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -579.715697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972539 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.044 local terms energy: -160.055763 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -585.932508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218024 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -153.367784 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -508.855789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420342 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -129.549 Base-Backbone interact. energy: 1.324 local terms energy: -147.885728 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -39.060 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -494.383684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.009460 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -135.768 Base-Backbone interact. energy: 0.682 local terms energy: -127.318232 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.626 (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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -422.576524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.165220 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -122.653 Base-Backbone interact. energy: 0.658 local terms energy: -114.180005 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -613.207163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288047 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -177.509632 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -602.683451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861418 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.003 local terms energy: -162.878564 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -603.400342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.400342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918605 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.001 local terms energy: -164.515189 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.115 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.029805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864243 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -155.654117 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -577.647237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900850 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.003 local terms energy: -155.154144 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -573.936779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403605 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -150.612918 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.751 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -575.631082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809997 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.004 local terms energy: -154.051229 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.583 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -517.751950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270605 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -144.840 Base-Backbone interact. energy: 3.283 local terms energy: -135.481341 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.391 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -476.869806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.869806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210098 (E_RNA) where: Base-Base interactions energy: -350.916 where: short stacking energy: -125.546 Base-Backbone interact. energy: 0.566 local terms energy: -127.860705 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -424.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.353709 (E_RNA) where: Base-Base interactions energy: -329.637 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.056 local terms energy: -112.661054 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 17.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -615.787302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.787302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.816068 (E_RNA) where: Base-Base interactions energy: -444.946 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.216 local terms energy: -170.653558 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -601.976473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042135 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.002 local terms energy: -149.979557 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -49.061 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.964688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353481 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.002 local terms energy: -156.442701 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.010703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112277 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.972956 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.055 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -585.778929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999976 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.008 local terms energy: -153.564176 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -49.533 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -589.831015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157710 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.002 local terms energy: -150.000443 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -568.210972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816404 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.003 local terms energy: -150.344283 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.872 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -512.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595534 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -142.488 Base-Backbone interact. energy: 5.198 local terms energy: -132.916268 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -498.686840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.635594 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -135.078 Base-Backbone interact. energy: 0.680 local terms energy: -125.169915 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -35.017 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -419.287360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.618044 (E_RNA) where: Base-Base interactions energy: -322.885 where: short stacking energy: -115.870 Base-Backbone interact. energy: 0.468 local terms energy: -114.201024 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 17.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.822767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256093 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.007 local terms energy: -168.420003 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -598.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.623511 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -168.084548 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -591.121926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411470 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -154.755673 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -593.128448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220423 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.004 local terms energy: -157.357306 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.523 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -577.943149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393539 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.003 local terms energy: -157.939660 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -586.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616448 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -163.344 Base-Backbone interact. energy: 0.948 local terms energy: -163.010858 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -564.091366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268922 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -142.907155 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.134 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: 309 Temperature: 1.250000 Total energy: -529.340953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051817 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -144.533 Base-Backbone interact. energy: 0.096 local terms energy: -143.422594 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -450.590116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.590116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.111514 (E_RNA) where: Base-Base interactions energy: -343.937 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.214 local terms energy: -109.960053 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -425.865558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.865558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.975070 (E_RNA) where: Base-Base interactions energy: -313.647 where: short stacking energy: -123.346 Base-Backbone interact. energy: 2.435 local terms energy: -128.763269 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 14.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.571937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997542 (E_RNA) where: Base-Base interactions energy: -445.962 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.001 local terms energy: -165.188930 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -604.011374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376191 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -167.822445 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -594.318851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.318851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469825 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -156.946701 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -583.456050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.456050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739404 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.020 local terms energy: -144.050268 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -589.209076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454768 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.002 local terms energy: -157.400957 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.759 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: 310 Temperature: 1.150000 Total energy: -576.005076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180378 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.297 local terms energy: -147.711553 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -554.489354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.264668 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.005 local terms energy: -137.349206 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -47.779 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -520.626766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.626766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818614 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -142.871 Base-Backbone interact. energy: 2.580 local terms energy: -140.622072 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -452.085335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.085335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.934667 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.282 local terms energy: -116.125734 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -426.434230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.434230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367655 (E_RNA) where: Base-Base interactions energy: -316.403 where: short stacking energy: -113.413 Base-Backbone interact. energy: 0.754 local terms energy: -121.718325 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.145610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576244 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.001 local terms energy: -169.582580 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.033825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114028 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.001 local terms energy: -159.354966 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.368329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632292 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.000 local terms energy: -162.713435 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -593.773416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917871 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.035 local terms energy: -159.009432 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -581.053840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773412 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.100666 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -574.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445581 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.002 local terms energy: -144.469226 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.912 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -576.522739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555786 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -166.639 Base-Backbone interact. energy: 1.042 local terms energy: -152.168213 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -480.580116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.580116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.812392 (E_RNA) where: Base-Base interactions energy: -365.030 where: short stacking energy: -127.571 Base-Backbone interact. energy: 0.488 local terms energy: -117.269643 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -484.880228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746703 (E_RNA) where: Base-Base interactions energy: -352.013 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.087 local terms energy: -134.646806 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.866 (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: 311 Temperature: 1.350000 Total energy: -443.439287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.439287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.258328 (E_RNA) where: Base-Base interactions energy: -327.566 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.497 local terms energy: -130.196043 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 14.819 (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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -612.380962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.409845 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.000 local terms energy: -171.662177 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -606.004346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139757 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.052 local terms energy: -167.698864 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -595.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101259 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.211 local terms energy: -163.347748 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -599.337086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.516548 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.012 local terms energy: -165.570129 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.078 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -580.357222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.610948 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.241 local terms energy: -158.028716 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -572.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875230 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -146.118418 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -566.933515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678160 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.007 local terms energy: -157.777726 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.197 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -486.232501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321492 (E_RNA) where: Base-Base interactions energy: -378.691 where: short stacking energy: -138.989 Base-Backbone interact. energy: 3.644 local terms energy: -112.275271 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -502.854734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.854734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523708 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -138.723 Base-Backbone interact. energy: 2.952 local terms energy: -127.809863 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -449.813896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.813896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.122656 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -136.417 Base-Backbone interact. energy: -1.173 local terms energy: -123.632590 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 16.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -618.772404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.772404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.859327 (E_RNA) where: Base-Base interactions energy: -451.393 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.001 local terms energy: -167.465361 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.349069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529728 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.042 local terms energy: -163.155331 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.364 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -597.127159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.127159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409412 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.177 local terms energy: -159.791755 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.614604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846678 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.018 local terms energy: -159.716246 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -52.489 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -582.772354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025485 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.001 local terms energy: -152.552555 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -585.908801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066961 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.124 local terms energy: -155.226875 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -578.170141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.170141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382459 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.002 local terms energy: -151.787837 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.594 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -508.833652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.833652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151068 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -146.048 Base-Backbone interact. energy: -1.245 local terms energy: -128.391101 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -475.062875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142888 (E_RNA) where: Base-Base interactions energy: -346.042 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.825 local terms energy: -133.276527 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -451.583752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.583752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.239077 (E_RNA) where: Base-Base interactions energy: -336.152 where: short stacking energy: -126.113 Base-Backbone interact. energy: 2.870 local terms energy: -136.957368 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -612.464851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.464851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.676696 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.000 local terms energy: -168.828436 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.360853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407861 (E_RNA) where: Base-Base interactions energy: -444.786 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.004 local terms energy: -155.617521 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.633421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860006 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.010 local terms energy: -162.101605 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -587.600584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790288 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.001 local terms energy: -145.744208 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -51.514 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -589.759676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.759676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822474 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.027 local terms energy: -158.242553 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.167 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -583.108523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333785 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.487 local terms energy: -150.691372 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -574.246231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405363 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.004 local terms energy: -143.142350 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.348 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: 314 Temperature: 1.250000 Total energy: -505.707351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.063641 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -141.856 Base-Backbone interact. energy: -1.100 local terms energy: -133.400871 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -494.467599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.467599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.708013 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.442 local terms energy: -130.753229 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -463.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.804141 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -136.986 Base-Backbone interact. energy: 2.767 local terms energy: -122.765701 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 12.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -610.818025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.025159 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.006 local terms energy: -163.033717 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.409079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.409079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822683 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.279 local terms energy: -166.024008 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -600.466421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631780 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -165.479906 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.479 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -593.774048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.345376 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.003 local terms energy: -163.359479 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.228 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.062239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528737 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.239 local terms energy: -149.930165 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -46.096 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -574.250953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415076 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.001 local terms energy: -144.985039 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -48.736 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -565.543774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219947 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.007 local terms energy: -145.823409 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -504.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.793115 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -144.307 Base-Backbone interact. energy: 0.585 local terms energy: -125.996810 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -486.093882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.093882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.475009 (E_RNA) where: Base-Base interactions energy: -360.040 where: short stacking energy: -134.134 Base-Backbone interact. energy: 0.894 local terms energy: -128.329696 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -447.890218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.890218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.116472 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -128.250 Base-Backbone interact. energy: 2.011 local terms energy: -122.849768 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 12.226 (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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.272792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506796 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.001 local terms energy: -164.781084 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -600.234018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426004 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.041 local terms energy: -158.516499 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.381 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -590.903824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.903824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955662 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.216 local terms energy: -164.760024 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.533 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.635633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838115 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.000 local terms energy: -155.176399 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.870 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120467 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.281 local terms energy: -156.384605 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.438 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -565.548446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974688 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.000 local terms energy: -148.644007 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -566.680788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114573 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.002 local terms energy: -152.736829 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -535.197254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378462 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -142.377 Base-Backbone interact. energy: 1.415 local terms energy: -141.422484 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.209 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -494.919828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.286834 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -138.801 Base-Backbone interact. energy: 0.420 local terms energy: -129.529687 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 4.367 (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: 316 Temperature: 1.350000 Total energy: -429.998229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.998229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.226252 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -125.969 Base-Backbone interact. energy: 0.608 local terms energy: -123.240436 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 20.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.438046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629756 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.002 local terms energy: -171.955583 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.615542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.758570 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.000 local terms energy: -167.799300 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -595.858581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930013 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.000 local terms energy: -161.652494 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -594.944004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200772 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.000 local terms energy: -164.772073 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -52.663 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -585.578332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.578332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692364 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.005 local terms energy: -156.113542 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -576.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349820 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.012 local terms energy: -158.558537 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.944705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053349 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.421061 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -494.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597565 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -139.917 Base-Backbone interact. energy: 0.777 local terms energy: -132.923512 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -492.145830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551712 (E_RNA) where: Base-Base interactions energy: -368.760 where: short stacking energy: -136.965 Base-Backbone interact. energy: 1.349 local terms energy: -125.140927 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -35.499 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -442.856620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.856620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.716512 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -127.163 Base-Backbone interact. energy: -1.150 local terms energy: -122.546750 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.376187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.376187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024869 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -179.624 Base-Backbone interact. energy: -0.017 local terms energy: -168.499952 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -52.391 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -616.601823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.601823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743495 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.002 local terms energy: -170.167555 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -600.067449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196228 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.043 local terms energy: -163.254124 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -588.345486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610983 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.244 local terms energy: -147.644239 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032558 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.013 local terms energy: -158.728958 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -582.633734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980261 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.001 local terms energy: -147.313422 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -572.959359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341180 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.007 local terms energy: -153.287383 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -515.177953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.512112 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -144.092 Base-Backbone interact. energy: -1.286 local terms energy: -138.665075 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -514.631979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.631979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.965252 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.296 local terms energy: -132.943808 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -440.546285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.546285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.465311 (E_RNA) where: Base-Base interactions energy: -328.294 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.102 local terms energy: -123.069175 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.698920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931089 (E_RNA) where: Base-Base interactions energy: -448.595 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.124 local terms energy: -160.704221 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -596.594251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630122 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.692 local terms energy: -158.167298 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -609.217911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.217911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.695902 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.001 local terms energy: -169.030477 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -594.747501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978548 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.002 local terms energy: -155.308449 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466434 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.011 local terms energy: -155.971000 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -582.414748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802255 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.575 local terms energy: -149.510843 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -572.508718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666409 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.003 local terms energy: -141.177155 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -505.089537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.396983 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -143.249 Base-Backbone interact. energy: -1.956 local terms energy: -120.984263 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -507.691957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.691957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.461179 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -140.172 Base-Backbone interact. energy: 2.977 local terms energy: -137.163225 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -441.262311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.262311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.027836 (E_RNA) where: Base-Base interactions energy: -333.863 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.677 local terms energy: -120.855623 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.404605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580811 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.000 local terms energy: -159.710051 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -598.869618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011926 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.164 local terms energy: -155.878461 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -596.915287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.915287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116692 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.758261 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -589.011935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.137211 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.003 local terms energy: -160.566603 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -585.971931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257708 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.044 local terms energy: -151.055769 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -562.114369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.114369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826718 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.003 local terms energy: -138.411772 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.369 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -572.692225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785126 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.000 local terms energy: -144.975200 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -498.929212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.929212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069119 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -140.717 Base-Backbone interact. energy: 1.672 local terms energy: -128.531644 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -42.094 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -506.962291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.229767 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -143.468 Base-Backbone interact. energy: 0.363 local terms energy: -125.862569 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -434.520874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.520874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.430517 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.261 local terms energy: -108.925492 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.735216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000342 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.000 local terms energy: -169.655167 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.723944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.825272 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.001 local terms energy: -162.532591 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.230 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -598.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969691 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.002 local terms energy: -162.223277 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.193840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500346 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.025461 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.641 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -585.497725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691903 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.024 local terms energy: -151.490521 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.403 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -571.329209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.329209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.617428 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.004 local terms energy: -157.116262 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -567.616258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108310 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -143.871525 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.004 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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -497.322878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767642 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -139.201 Base-Backbone interact. energy: 1.337 local terms energy: -132.885208 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -489.068550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560730 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -142.190 Base-Backbone interact. energy: 1.640 local terms energy: -119.340912 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -448.655146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.655146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.985582 (E_RNA) where: Base-Base interactions energy: -344.953 where: short stacking energy: -135.688 Base-Backbone interact. energy: 1.040 local terms energy: -122.197250 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 17.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -616.874043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.182890 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.000 local terms energy: -170.122914 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -601.508326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682617 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.001 local terms energy: -157.991114 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.052519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317971 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.001 local terms energy: -154.870511 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.858 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -587.206769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354709 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.517068 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -586.728202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912945 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.288564 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -582.009726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438861 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.711905 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.148 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.917719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319510 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.041 local terms energy: -153.240431 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.059 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -514.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940814 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.156 local terms energy: -133.238663 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.367 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -495.946773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532902 (E_RNA) where: Base-Base interactions energy: -381.075 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.906 local terms energy: -114.552575 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -437.536460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.536460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.092520 (E_RNA) where: Base-Base interactions energy: -334.419 where: short stacking energy: -121.279 Base-Backbone interact. energy: 0.626 local terms energy: -120.563187 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 15.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -604.378492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.378492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465224 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.004 local terms energy: -160.030175 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.725 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: 323 Temperature: 0.950000 Total energy: -605.285986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536493 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -170.176592 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.626 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -604.409689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.409689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665012 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.045 local terms energy: -160.534913 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.259806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622169 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.042 local terms energy: -146.620547 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.734 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.770694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.770694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003362 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.005 local terms energy: -150.735320 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -583.171004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836460 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.280 local terms energy: -154.511126 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.818 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -564.468563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801663 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.294 local terms energy: -146.825570 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.670 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -490.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107978 (E_RNA) where: Base-Base interactions energy: -359.064 where: short stacking energy: -136.155 Base-Backbone interact. energy: 0.161 local terms energy: -132.205594 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -503.813027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601038 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -142.488 Base-Backbone interact. energy: 2.519 local terms energy: -125.770531 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -453.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930062 (E_RNA) where: Base-Base interactions energy: -323.965 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.575 local terms energy: -145.390502 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 16.484 (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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -612.579714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.579714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.721512 (E_RNA) where: Base-Base interactions energy: -452.194 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.291 local terms energy: -160.236821 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.311 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -605.137092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414582 (E_RNA) where: Base-Base interactions energy: -447.831 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.001 local terms energy: -157.599663 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.676279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902444 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.016 local terms energy: -163.641082 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668627 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.581905 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -579.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802474 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.003 local terms energy: -157.250137 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -587.792667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078578 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.002 local terms energy: -156.027015 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.550058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.550058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841264 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -161.320 Base-Backbone interact. energy: 0.086 local terms energy: -145.070739 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.490 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -507.202947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.202947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771244 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.515 local terms energy: -134.488800 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -517.043650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.043650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296755 (E_RNA) where: Base-Base interactions energy: -376.535 where: short stacking energy: -141.405 Base-Backbone interact. energy: 2.362 local terms energy: -143.123826 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -431.232331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.232331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.846283 (E_RNA) where: Base-Base interactions energy: -325.810 where: short stacking energy: -119.939 Base-Backbone interact. energy: 1.706 local terms energy: -124.741950 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 17.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.508269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.799688 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.001 local terms energy: -165.343782 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -53.030 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -597.993230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.196913 (E_RNA) where: Base-Base interactions energy: -445.341 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.002 local terms energy: -152.853602 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -48.565 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -600.717354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.992727 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.000 local terms energy: -164.508198 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -597.070945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403641 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.014 local terms energy: -167.740513 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -574.729861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.055066 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.240 local terms energy: -146.718226 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -576.463175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707479 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -146.540461 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -565.051826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825826 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.001 local terms energy: -143.508933 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -522.224595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.756141 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.302 local terms energy: -136.780638 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -490.160322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.160322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845808 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -140.611 Base-Backbone interact. energy: 1.715 local terms energy: -115.081863 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -37.120 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -446.400057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.400057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.048531 (E_RNA) where: Base-Base interactions energy: -336.112 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.207 local terms energy: -126.895794 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 11.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -620.514439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.514439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.787710 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.001 local terms energy: -169.151789 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.504 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -611.606597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.606597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843124 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -170.558314 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -602.897050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073167 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.005 local terms energy: -167.661709 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -52.903 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -597.856054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069582 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.124 local terms energy: -156.350180 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -585.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408007 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.002 local terms energy: -156.764217 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -48.497 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.964615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341312 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.268609 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -48.074 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -536.099817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.099817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192158 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -156.410 Base-Backbone interact. energy: 1.199 local terms energy: -132.180847 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.117089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990728 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.362 local terms energy: -153.818303 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -489.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.327876 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.796 local terms energy: -119.785099 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -34.440 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -437.198774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.198774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.345436 (E_RNA) where: Base-Base interactions energy: -333.300 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.614 local terms energy: -116.976430 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.271717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490684 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -161.371685 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.440 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: 327 Temperature: 0.950000 Total energy: -595.254489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477372 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.009 local terms energy: -162.893668 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.302027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565716 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.034 local terms energy: -161.583025 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -592.031524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542353 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.590 local terms energy: -151.033394 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.668 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.377853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480501 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.003 local terms energy: -152.101252 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -579.178943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088179 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.004 local terms energy: -153.503481 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -534.881191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403709 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.518 local terms energy: -134.576673 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -513.740730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.740730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444000 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -146.855 Base-Backbone interact. energy: 0.051 local terms energy: -128.539190 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -38.304 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -559.399332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035802 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.007 local terms energy: -144.231641 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -447.807517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.520467 (E_RNA) where: Base-Base interactions energy: -345.587 where: short stacking energy: -130.310 Base-Backbone interact. energy: -0.069 local terms energy: -113.865135 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 11.713 (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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.506608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675305 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.045 local terms energy: -172.226922 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.636 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.070918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502968 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -177.887 Base-Backbone interact. energy: -0.001 local terms energy: -165.315278 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.737 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.669748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137834 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -158.905385 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.828 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -581.508151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610525 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.008 local terms energy: -159.082323 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -579.444711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894421 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -155.704686 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -570.917235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303024 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.004 local terms energy: -151.537304 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -520.472321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.472321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.044006 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.591 local terms energy: -136.077006 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -525.823907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.823907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962207 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -144.231 Base-Backbone interact. energy: -1.058 local terms energy: -130.551803 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -36.355 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -569.573768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806733 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.333 local terms energy: -147.084241 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -434.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638450 (E_RNA) where: Base-Base interactions energy: -329.977 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.379 local terms energy: -122.282826 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 18.570 (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: 329 Temperature: 0.900000 Total energy: -600.731641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874162 (E_RNA) where: Base-Base interactions energy: -446.296 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.008 local terms energy: -154.570924 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.112 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -603.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.183535 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.211384 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.732207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912472 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.560446 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -597.171066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283912 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.657873 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -576.670536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019950 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.577 local terms energy: -153.958769 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -575.176541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429499 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.004 local terms energy: -141.485863 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -530.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.924163 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.391 local terms energy: -148.107896 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -41.493 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -556.685448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159914 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.122 local terms energy: -151.286196 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -502.324356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012607 (E_RNA) where: Base-Base interactions energy: -370.067 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.513 local terms energy: -132.433042 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -35.751 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: 329 Temperature: 1.350000 Total energy: -448.080048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.080048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622887 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -118.105 Base-Backbone interact. energy: 0.733 local terms energy: -143.674521 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 14.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -602.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490824 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.003 local terms energy: -160.191559 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -607.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464562 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.001 local terms energy: -163.379541 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -601.045529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283056 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.001 local terms energy: -151.579809 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076749 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.131 local terms energy: -152.184223 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.975 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -583.904274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278865 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.041 local terms energy: -152.131140 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -572.747865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.796519 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -141.733281 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.442 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.438014 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.046 local terms energy: -135.555947 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -516.095471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372043 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.358 local terms energy: -132.229017 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -515.784402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649667 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.784 local terms energy: -134.641388 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -44.100 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -432.824090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.824090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.173556 (E_RNA) where: Base-Base interactions energy: -339.413 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.147 local terms energy: -106.327161 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -598.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783999 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.001 local terms energy: -162.524188 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.637676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838736 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.003 local terms energy: -166.827921 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.081805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319738 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.105889 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -587.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162722 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.001 local terms energy: -156.921941 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.474 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -574.419519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557149 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.079 local terms energy: -154.757030 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -579.499930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711044 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.169724 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -574.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131610 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.044 local terms energy: -157.979210 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -512.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005996 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -135.888 Base-Backbone interact. energy: 2.030 local terms energy: -137.073803 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -492.431263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.431263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482600 (E_RNA) where: Base-Base interactions energy: -370.897 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.976 local terms energy: -122.746157 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -435.731688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.822521 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -127.182 Base-Backbone interact. energy: -1.081 local terms energy: -107.884576 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -610.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470392 (E_RNA) where: Base-Base interactions energy: -447.424 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.000 local terms energy: -163.045979 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.448832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889971 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.005 local terms energy: -160.846502 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -47.825 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.381956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783897 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.018 local terms energy: -160.452677 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -595.687275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119452 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.000 local terms energy: -157.662057 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010773 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.575 local terms energy: -155.821374 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.620 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: 332 Temperature: 1.150000 Total energy: -576.833250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117818 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.000 local terms energy: -154.827818 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.333 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -568.771441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275094 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.019 local terms energy: -150.168069 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -500.081063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186088 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -132.156 Base-Backbone interact. energy: 0.486 local terms energy: -135.765299 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.105 (S_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: 332 Temperature: 1.300000 Total energy: -494.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.201350 (E_RNA) where: Base-Base interactions energy: -362.718 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.528 local terms energy: -132.955578 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -42.793 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -442.457232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.457232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.922236 (E_RNA) where: Base-Base interactions energy: -338.691 where: short stacking energy: -126.534 Base-Backbone interact. energy: -1.419 local terms energy: -114.812486 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 12.465 (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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.493887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.742435 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.042 local terms energy: -164.500549 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -596.106523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356359 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.003 local terms energy: -163.883644 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -596.885824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074039 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.642043 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.647924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910490 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.000 local terms energy: -165.132165 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -577.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154733 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.001 local terms energy: -140.197615 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.624 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -578.304744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881201 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.124 local terms energy: -156.900273 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.286626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634074 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.154 local terms energy: -150.523186 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.216 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -514.570690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.570690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456217 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -139.664 Base-Backbone interact. energy: 0.598 local terms energy: -129.837180 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.917 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -498.153481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.153481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612037 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -142.474 Base-Backbone interact. energy: 0.922 local terms energy: -122.629984 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -456.229673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.229673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725895 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -127.158 Base-Backbone interact. energy: 1.613 local terms energy: -115.735615 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 10.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.733037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.733037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950188 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -170.350125 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.486882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981180 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.000 local terms energy: -159.198947 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -52.194 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -602.848638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947469 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.000 local terms energy: -166.062903 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.969304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353690 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.003 local terms energy: -157.204816 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -591.988225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373314 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.002 local terms energy: -161.145264 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.705958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972643 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.006 local terms energy: -151.103000 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -578.679251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994399 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.002 local terms energy: -151.080871 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.410 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.018958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.018958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813615 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.656 local terms energy: -132.711838 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -492.300678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.790521 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.810 local terms energy: -116.976260 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.352 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: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -455.045923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.045923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.603574 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -123.936 Base-Backbone interact. energy: 3.023 local terms energy: -133.373945 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.614455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835366 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.043 local terms energy: -163.973286 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -617.511056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.511056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755201 (E_RNA) where: Base-Base interactions energy: -450.386 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.001 local terms energy: -167.368901 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -598.768982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052447 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.001 local terms energy: -155.214224 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -583.391257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503236 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.004 local terms energy: -157.161676 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.819 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: 335 Temperature: 1.100000 Total energy: -587.281608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495733 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -163.691947 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.540 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -590.315654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507711 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.001 local terms energy: -157.100425 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -580.427573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611764 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.280 local terms energy: -155.221401 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -510.520697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.520697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.478532 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -133.548 Base-Backbone interact. energy: 2.797 local terms energy: -136.424040 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -520.113373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.627423 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.925 local terms energy: -137.061704 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -450.078906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.078906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216167 (E_RNA) where: Base-Base interactions energy: -331.448 where: short stacking energy: -115.076 Base-Backbone interact. energy: 0.392 local terms energy: -133.160432 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 14.137 (S_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: -607.029399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.222753 (E_RNA) where: Base-Base interactions energy: -448.861 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.001 local terms energy: -160.609536 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.790768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883644 (E_RNA) where: Base-Base interactions energy: -438.890 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.008 local terms energy: -162.985915 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.148294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613174 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.024 local terms energy: -161.343581 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.854089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569110 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -170.553 Base-Backbone interact. energy: 0.131 local terms energy: -153.070852 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -585.041409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338055 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.043 local terms energy: -140.537025 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.659 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191675 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.183 local terms energy: -161.365047 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -523.228865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958600 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -144.400 Base-Backbone interact. energy: -1.310 local terms energy: -135.042721 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -37.831 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -568.743429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050079 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.015 local terms energy: -147.854520 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -499.010607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467473 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -149.144 Base-Backbone interact. energy: 6.363 local terms energy: -113.973077 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -437.114547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.054925 (E_RNA) where: Base-Base interactions energy: -325.300 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.670 local terms energy: -120.084916 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 8.940 (S_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: 337 Temperature: 0.900000 Total energy: -604.387153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629141 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.579 local terms energy: -165.620294 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -607.008645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.047260 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.002 local terms energy: -162.140245 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.855 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: 337 Temperature: 1.000000 Total energy: -593.452992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898117 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -176.906 Base-Backbone interact. energy: -0.001 local terms energy: -155.001467 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.497856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743864 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.041 local terms energy: -148.880591 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -573.059208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279503 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.003 local terms energy: -138.595223 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -47.957 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -572.030149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289125 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.239 local terms energy: -152.043700 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.075 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -526.811096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.811096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.107126 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.503 local terms energy: -141.791294 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -41.180 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -567.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.864927 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.239 local terms energy: -153.230413 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -494.719826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428487 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.382 local terms energy: -128.002845 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -458.314451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.007777 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -129.847 Base-Backbone interact. energy: 3.133 local terms energy: -117.709082 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -597.251186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429354 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.025 local terms energy: -160.817694 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.659422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893931 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -163.393483 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -588.826974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181403 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.245 local terms energy: -151.962376 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.042386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260490 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.012 local terms energy: -147.678934 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -586.010701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038984 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.010 local terms energy: -155.656145 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -569.254037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.254037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537285 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.007 local terms energy: -142.746393 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -529.295180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.560275 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.768 local terms energy: -131.110229 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -576.945308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970903 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.009 local terms energy: -153.302120 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.744 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -501.032416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.032416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.905462 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -140.014 Base-Backbone interact. energy: 0.189 local terms energy: -124.946000 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -451.954935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.954935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.195836 (E_RNA) where: Base-Base interactions energy: -345.810 where: short stacking energy: -122.662 Base-Backbone interact. energy: 0.899 local terms energy: -116.285524 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -598.807660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.807660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361183 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.045 local terms energy: -161.529503 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -601.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614167 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.005 local terms energy: -162.119349 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.917 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -601.549335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793544 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.367194 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -593.985255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212024 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.002 local terms energy: -153.712010 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.760989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404827 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.008 local terms energy: -154.833595 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.783451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.783451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268035 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.030 local terms energy: -146.944779 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.473 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -525.151593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.151593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378052 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -145.448 Base-Backbone interact. energy: -1.001 local terms energy: -137.040422 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -556.366854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014511 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.008 local terms energy: -140.360923 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.564 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -508.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.143774 (E_RNA) where: Base-Base interactions energy: -376.499 where: short stacking energy: -139.520 Base-Backbone interact. energy: 2.045 local terms energy: -138.105792 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -458.471522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.471522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935301 (E_RNA) where: Base-Base interactions energy: -350.867 where: short stacking energy: -130.386 Base-Backbone interact. energy: 0.665 local terms energy: -121.733352 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -613.021483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.021483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398165 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.001 local terms energy: -168.965335 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -601.338110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.338110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594446 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.002 local terms energy: -160.492760 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -599.732768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817367 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.003 local terms energy: -156.264314 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.359879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.765631 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.002 local terms energy: -150.946962 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -52.130 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -578.775572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036065 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.138004 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -48.751 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -563.884222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042828 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.003 local terms energy: -148.649097 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -50.748 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -561.353875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412581 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.003 local terms energy: -148.228846 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.598 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -515.445019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.445019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.862299 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -144.692 Base-Backbone interact. energy: 2.368 local terms energy: -134.048348 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -509.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910111 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.373 local terms energy: -131.109679 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -456.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124516 (E_RNA) where: Base-Base interactions energy: -332.766 where: short stacking energy: -124.234 Base-Backbone interact. energy: -0.482 local terms energy: -135.876713 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -607.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910067 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.364378 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -602.301071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504821 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -168.962 Base-Backbone interact. energy: 0.853 local terms energy: -168.699135 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.791 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750463 (E_RNA) where: Base-Base interactions energy: -446.471 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.001 local terms energy: -147.278236 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.471 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -573.952842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040645 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.160 local terms energy: -148.185091 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -46.748 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -590.231734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465665 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.003 local terms energy: -149.449139 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -46.388 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -573.319948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551881 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.008 local terms energy: -150.772052 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.666 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -573.540555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934435 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -145.592767 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.394 (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: 341 Temperature: 1.250000 Total energy: -517.941086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.941086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117894 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -144.446 Base-Backbone interact. energy: 0.026 local terms energy: -129.556116 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -513.706710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.706710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506980 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -142.723 Base-Backbone interact. energy: 0.045 local terms energy: -140.601278 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -452.053398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.459308 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -132.251 Base-Backbone interact. energy: 0.762 local terms energy: -116.087489 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 10.406 (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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.407472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873879 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -171.255 Base-Backbone interact. energy: 0.258 local terms energy: -167.660063 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -596.344162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380911 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.008 local terms energy: -154.914482 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -594.961634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100255 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.100 local terms energy: -156.400529 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.730 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -585.304089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724644 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.003 local terms energy: -154.628038 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.628 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -568.311282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.311282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577525 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.002 local terms energy: -154.527018 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -580.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255681 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.006 local terms energy: -159.506616 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -566.069477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430413 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.006 local terms energy: -128.808953 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -510.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.746501 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.291 local terms energy: -121.400526 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -527.739250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.351315 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -145.387 Base-Backbone interact. energy: 1.751 local terms energy: -140.131573 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -457.046858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.703271 (E_RNA) where: Base-Base interactions energy: -342.722 where: short stacking energy: -132.519 Base-Backbone interact. energy: -0.023 local terms energy: -124.958195 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -607.249992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338467 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.004 local terms energy: -169.490134 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.042 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -604.991504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.128297 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.009 local terms energy: -170.628245 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -602.070071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309474 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.125 local terms energy: -156.034164 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -53.126 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: 343 Temperature: 1.050000 Total energy: -589.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804071 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.435640 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.279493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663727 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.003 local terms energy: -154.880736 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -581.443252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680184 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.245 local terms energy: -153.601502 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -576.777602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018205 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.329555 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -503.736469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.736469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.761676 (E_RNA) where: Base-Base interactions energy: -373.956 where: short stacking energy: -137.070 Base-Backbone interact. energy: -1.041 local terms energy: -133.463455 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -497.968888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129853 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -131.427 Base-Backbone interact. energy: 0.829 local terms energy: -126.486969 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -37.703 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -472.753034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.753034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945244 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -141.173 Base-Backbone interact. energy: -1.078 local terms energy: -116.803658 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 13.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.642803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914244 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.000 local terms energy: -174.810877 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -604.234766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282297 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -170.383 Base-Backbone interact. energy: 1.340 local terms energy: -161.864524 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -595.552864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996256 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.006 local terms energy: -163.464798 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.113 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.971936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244821 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.044 local terms energy: -162.181430 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.316 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.309834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537988 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -158.431489 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.719 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -579.708594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917075 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.169 local terms energy: -155.488485 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.659 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -572.461144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188270 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.006 local terms energy: -151.512249 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -48.790 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -510.735054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.735054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.157803 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -142.992 Base-Backbone interact. energy: -1.102 local terms energy: -129.770768 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -486.539233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.539233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.788855 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.650 local terms energy: -129.465116 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 11.250 (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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -483.192648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.192648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141615 (E_RNA) where: Base-Base interactions energy: -349.211 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.799 local terms energy: -138.729056 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -611.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468176 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.006 local terms energy: -169.050472 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -606.055818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195596 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -177.818 Base-Backbone interact. energy: -0.002 local terms energy: -157.774752 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -50.903 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -592.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173723 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.002 local terms energy: -156.102556 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -595.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083083 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.157 local terms energy: -168.016278 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -573.304774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395663 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.042 local terms energy: -137.233393 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -584.161820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.161820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577286 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.002 local terms energy: -152.194435 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.828 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -573.727471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085431 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.044 local terms energy: -154.436093 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -51.654 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -516.086636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257102 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -141.868 Base-Backbone interact. energy: 0.424 local terms energy: -141.162227 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -472.602109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729346 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -129.688 Base-Backbone interact. energy: 0.762 local terms energy: -132.651556 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -483.084336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.084336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.849425 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -140.593 Base-Backbone interact. energy: 0.871 local terms energy: -112.947977 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.383974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634179 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.000 local terms energy: -167.575022 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.456640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672127 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.005 local terms energy: -155.706363 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -596.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682166 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.043 local terms energy: -162.596445 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.555 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -591.451466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750436 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.122 local terms energy: -155.466887 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.613441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942259 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.003 local terms energy: -166.623631 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.987 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -567.248956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976984 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.001 local terms energy: -151.743991 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252057 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.125 local terms energy: -150.894709 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.527 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -501.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884986 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -145.058 Base-Backbone interact. energy: -1.095 local terms energy: -136.126972 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -494.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.600111 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.699 local terms energy: -110.691902 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -40.515 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: 346 Temperature: 1.350000 Total energy: -472.316007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.018606 (E_RNA) where: Base-Base interactions energy: -348.624 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.402 local terms energy: -135.992002 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 12.703 (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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -605.843943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.213433 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.002 local terms energy: -165.940028 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -52.429 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.293631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.600426 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -161.975549 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.190337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.434529 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.032 local terms energy: -164.448866 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.632431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769479 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.002 local terms energy: -152.515933 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.914 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -593.175659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344547 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -158.179227 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -48.128 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.752659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.752659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927448 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.004 local terms energy: -146.655320 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.481169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737541 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.138 local terms energy: -144.671430 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.959 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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -520.328182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866363 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.643 local terms energy: -137.161227 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -496.662330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203657 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -134.880 Base-Backbone interact. energy: -1.256 local terms energy: -133.573039 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -485.424090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.229359 (E_RNA) where: Base-Base interactions energy: -368.419 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.689 local terms energy: -128.120683 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -618.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.736677 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -169.867 Base-Backbone interact. energy: 0.116 local terms energy: -176.060016 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -50.316 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: 348 Temperature: 0.950000 Total energy: -604.400875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616000 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -164.779998 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -600.590592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634572 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -159.480158 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -48.945 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.149448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216524 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.001 local terms energy: -151.482938 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.067 (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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -584.087682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311518 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.124 local terms energy: -154.938226 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666624 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.240 local terms energy: -154.617605 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -47.444 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -572.788887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918108 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.047 local terms energy: -152.101734 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -508.968747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.968747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478719 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -138.218 Base-Backbone interact. energy: 0.022 local terms energy: -134.974356 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -473.455956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.455956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.132807 (E_RNA) where: Base-Base interactions energy: -349.991 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.830 local terms energy: -133.310922 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 10.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -479.394731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.394731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.177692 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -130.344 Base-Backbone interact. energy: 3.905 local terms energy: -116.566726 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -36.849 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.647264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.647264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.028511 (E_RNA) where: Base-Base interactions energy: -446.510 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.008 local terms energy: -166.509978 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -600.386362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634630 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.005 local terms energy: -168.175719 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -51.799 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: 349 Temperature: 1.000000 Total energy: -599.823863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.823863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264926 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.003 local terms energy: -163.388725 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -585.457150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909184 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.488473 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -576.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.001607 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.015 local terms energy: -154.490248 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.412318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613344 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.017 local terms energy: -155.350067 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -563.877713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022197 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.065 local terms energy: -138.834982 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -470.771555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.771555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684794 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -137.506 Base-Backbone interact. energy: -0.002 local terms energy: -126.258319 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 16.913 (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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -491.202497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.211526 (E_RNA) where: Base-Base interactions energy: -362.562 where: short stacking energy: -128.420 Base-Backbone interact. energy: 0.563 local terms energy: -130.212238 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.234 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: 349 Temperature: 1.350000 Total energy: -492.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176185 (E_RNA) where: Base-Base interactions energy: -360.209 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.416 local terms energy: -135.550731 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -617.184588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.184588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.326613 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.000 local terms energy: -174.588550 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -599.302291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639994 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -171.404 Base-Backbone interact. energy: 0.246 local terms energy: -159.503958 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -586.359043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541859 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.002 local terms energy: -165.938866 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.010 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -598.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555466 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.001 local terms energy: -157.086837 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -49.900 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -579.875688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181966 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.002 local terms energy: -149.294606 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -575.546106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894653 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -140.029570 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -559.871335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206934 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.157 local terms energy: -144.700793 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -470.996046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.012753 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.157 local terms energy: -125.676078 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 13.017 (S_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: 350 Temperature: 1.300000 Total energy: -503.595696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530030 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -139.167 Base-Backbone interact. energy: 0.323 local terms energy: -133.675623 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -497.348155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.348155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072472 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.220 local terms energy: -142.533746 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -617.452937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.452937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560424 (E_RNA) where: Base-Base interactions energy: -447.042 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.002 local terms energy: -170.516464 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -52.868 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.397086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671386 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.000 local terms energy: -159.383805 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.485 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -595.780880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873315 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.054 local terms energy: -164.232903 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -590.163528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387466 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.003 local terms energy: -155.657034 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -568.963926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106940 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.126 local terms energy: -142.233176 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -48.736 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -578.176837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428408 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.115 local terms energy: -155.962280 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -573.405264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731900 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.000 local terms energy: -145.812100 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -509.856515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.856515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721242 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -137.899 Base-Backbone interact. energy: 0.396 local terms energy: -146.361521 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -476.036308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.416944 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -140.430 Base-Backbone interact. energy: 0.407 local terms energy: -127.193038 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -484.348922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.348922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.925385 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -141.295 Base-Backbone interact. energy: 4.842 local terms energy: -132.913315 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.341782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.572068 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.003 local terms energy: -162.408514 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.747911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832389 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.482474 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -595.615037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678351 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.001 local terms energy: -164.293056 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -584.572419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793414 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -155.508134 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -567.684818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805954 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -160.789 Base-Backbone interact. energy: 0.001 local terms energy: -145.685063 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -563.106507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323384 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.340 local terms energy: -145.530474 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.399 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -570.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103241 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.001 local terms energy: -146.443227 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -501.699117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586309 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.765 local terms energy: -130.137479 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -500.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560527 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.622 local terms energy: -126.385993 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -40.548 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -462.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.250279 (E_RNA) where: Base-Base interactions energy: -343.849 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.079 local terms energy: -131.322327 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.970770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.970770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.129967 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.007 local terms energy: -165.245353 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -610.866653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.232318 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.017 local terms energy: -166.959670 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -586.729553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941196 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.007 local terms energy: -157.981522 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.763651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172050 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.527 local terms energy: -158.263572 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -564.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968745 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -156.008 Base-Backbone interact. energy: 0.060 local terms energy: -143.540739 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -577.230205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510465 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.157 local terms energy: -146.157859 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -569.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769915 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.001 local terms energy: -149.918864 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.677 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -514.140015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.702506 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -145.113 Base-Backbone interact. energy: 4.177 local terms energy: -122.348037 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -492.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679246 (E_RNA) where: Base-Base interactions energy: -359.239 where: short stacking energy: -133.999 Base-Backbone interact. energy: 0.893 local terms energy: -135.333644 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -447.053821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.053821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.244879 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -120.927 Base-Backbone interact. energy: -1.132 local terms energy: -126.784309 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 11.191 (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: 354 Temperature: 0.900000 Total energy: -610.679332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980785 (E_RNA) where: Base-Base interactions energy: -447.422 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.003 local terms energy: -164.180122 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272524 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.008 local terms energy: -158.260818 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.537 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.707507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839495 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.001 local terms energy: -164.479504 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.704717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908833 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.299 local terms energy: -156.889150 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.176431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.176431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408365 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.000 local terms energy: -159.871615 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -568.288302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450541 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.010 local terms energy: -145.781999 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -570.443652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.443652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139607 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.003 local terms energy: -137.741361 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -532.548584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.548584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886071 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -153.642 Base-Backbone interact. energy: 7.080 local terms energy: -133.145227 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -492.443035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.443035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640109 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.212 local terms energy: -132.970072 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -434.277650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.277650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.625532 (E_RNA) where: Base-Base interactions energy: -330.135 where: short stacking energy: -124.060 Base-Backbone interact. energy: 0.079 local terms energy: -119.569109 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 15.348 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.325391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692841 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.000 local terms energy: -170.423652 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -604.495923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601639 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.002 local terms energy: -160.799092 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -599.506809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.506809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764138 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.402 local terms energy: -159.175890 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -595.835140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957240 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -176.579 Base-Backbone interact. energy: -0.000 local terms energy: -154.976134 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -569.921999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238236 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.015 local terms energy: -134.537636 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -567.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129652 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.005 local terms energy: -157.490610 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.403 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -578.215444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468050 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.002 local terms energy: -152.356289 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.911 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -512.594482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.594482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285291 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.428 local terms energy: -125.748161 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.691 (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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -513.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152959 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -141.126 Base-Backbone interact. energy: 3.476 local terms energy: -128.239391 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -40.884 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: 355 Temperature: 1.350000 Total energy: -444.304535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.304535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.141992 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -125.034 Base-Backbone interact. energy: 0.932 local terms energy: -121.719082 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 12.837 (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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -609.675660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.756874 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.123 local terms energy: -161.402698 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -609.023741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.154611 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.001 local terms energy: -170.415393 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.785 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.360788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556698 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.000 local terms energy: -160.690283 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.703746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130448 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.239 local terms energy: -164.937693 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.813586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164794 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.002 local terms energy: -157.241616 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -562.613866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005317 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.508 local terms energy: -146.460259 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.158 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: 356 Temperature: 1.200000 Total energy: -506.091675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.077678 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.359 local terms energy: -137.700877 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -37.354 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -565.085489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656410 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.006 local terms energy: -161.081821 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -505.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232469 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -139.740 Base-Backbone interact. energy: -1.064 local terms energy: -134.738529 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -428.916327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.916327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.468178 (E_RNA) where: Base-Base interactions energy: -314.976 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.861 local terms energy: -127.631804 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 14.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.532991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764600 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.007 local terms energy: -165.569446 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.367 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.709879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803933 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.002 local terms energy: -166.198620 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -593.090135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.090135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382992 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.000 local terms energy: -158.264468 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -584.976104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277741 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.002 local terms energy: -155.828723 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.302 (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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.512006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638704 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.015 local terms energy: -142.584325 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.317 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -562.415383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.415383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732402 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.280 local terms energy: -139.500515 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -513.935326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.935326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.678370 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -140.880 Base-Backbone interact. energy: 2.085 local terms energy: -131.040403 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -38.258 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -565.423743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938693 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.042 local terms energy: -137.091380 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.823 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -510.655474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.692890 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -147.389 Base-Backbone interact. energy: 0.514 local terms energy: -122.853676 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -430.305716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.305716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271287 (E_RNA) where: Base-Base interactions energy: -325.105 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.452 local terms energy: -122.715006 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 17.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -600.053372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455613 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.001 local terms energy: -166.662521 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -52.005 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -592.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259728 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.001 local terms energy: -151.305819 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -590.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616949 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.239 local terms energy: -157.887728 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.796462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133256 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -151.636052 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -583.069264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397813 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.041 local terms energy: -144.919383 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -45.544 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: 358 Temperature: 1.150000 Total energy: -570.137800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345463 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.003 local terms energy: -142.237887 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -45.879 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -578.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697164 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.001 local terms energy: -161.938710 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -519.880273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.301347 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -151.807 Base-Backbone interact. energy: 0.245 local terms energy: -126.276940 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -448.344994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.344994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680435 (E_RNA) where: Base-Base interactions energy: -332.104 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.299 local terms energy: -133.278083 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 17.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -478.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.298262 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.484 local terms energy: -114.399880 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -612.139174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.245996 (E_RNA) where: Base-Base interactions energy: -451.012 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.005 local terms energy: -161.229766 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -595.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386928 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.001 local terms energy: -163.606845 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.196758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565480 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.002 local terms energy: -158.847549 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -587.995971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842452 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.002 local terms energy: -160.232188 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.412 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -584.349467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799039 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.245 local terms energy: -154.706148 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -569.723847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216398 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.002 local terms energy: -152.090082 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.739 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -566.188618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387392 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -151.402411 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -509.886631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069911 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.045 local terms energy: -140.401323 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -455.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.169195 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.626 local terms energy: -122.247435 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 16.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -496.943755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.547863 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -133.029 Base-Backbone interact. energy: 2.496 local terms energy: -128.939793 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -35.127 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733022 (E_RNA) where: Base-Base interactions energy: -449.609 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.000 local terms energy: -159.123334 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.011 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -587.368147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739570 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.331 local terms energy: -153.488490 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -590.213404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491109 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.123 local terms energy: -158.874028 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.456 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -579.761448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898363 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.004 local terms energy: -151.167442 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.681 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -587.463479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062366 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.651 local terms energy: -156.989419 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -582.522804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890564 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -161.226705 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.743 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -570.564273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880823 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.003 local terms energy: -144.409633 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -491.680463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580856 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -135.542 Base-Backbone interact. energy: 3.885 local terms energy: -134.689536 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 1.900 (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: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -514.465472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132642 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -146.698 Base-Backbone interact. energy: 0.989 local terms energy: -137.101498 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -442.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939227 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -129.962 Base-Backbone interact. energy: -1.260 local terms energy: -119.006201 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.185593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.185593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.272703 (E_RNA) where: Base-Base interactions energy: -450.784 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.001 local terms energy: -159.487293 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.864440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.864440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141081 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.023 local terms energy: -164.617382 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -589.689615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835085 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.003 local terms energy: -158.991953 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.592 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.774059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.774059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051432 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.010 local terms energy: -151.042840 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -574.044235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219837 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.000 local terms energy: -148.452171 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.644737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846246 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.003 local terms energy: -146.778724 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -574.680091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995824 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -160.750 Base-Backbone interact. energy: 0.499 local terms energy: -155.554530 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -505.553329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.869834 (E_RNA) where: Base-Base interactions energy: -374.870 where: short stacking energy: -133.261 Base-Backbone interact. energy: 0.839 local terms energy: -132.838675 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -484.233856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980175 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -136.089 Base-Backbone interact. energy: 0.020 local terms energy: -132.482962 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -457.058360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.058360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.394247 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.076 local terms energy: -131.296361 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -606.190709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358545 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.003 local terms energy: -165.756600 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.486 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -606.811186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317912 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.001 local terms energy: -165.302318 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -590.000395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262453 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.298 local terms energy: -154.258080 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.395 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: 362 Temperature: 1.050000 Total energy: -591.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770181 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.012 local terms energy: -162.418740 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -52.364 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -582.904499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240526 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.001 local terms energy: -142.470790 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -569.729168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966884 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.003 local terms energy: -149.206734 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -575.841875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236877 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.487 local terms energy: -146.944458 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -499.274357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273066 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -129.203 Base-Backbone interact. energy: -0.792 local terms energy: -135.037269 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -457.556509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.556509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.819302 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -133.826 Base-Backbone interact. energy: 4.092 local terms energy: -128.457273 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 15.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -487.485830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.485830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.148237 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -126.742 Base-Backbone interact. energy: -1.326 local terms energy: -130.437575 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563093 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.009 local terms energy: -164.432818 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.331 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -617.127056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.127056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.218755 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.001 local terms energy: -167.803383 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -597.557561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797792 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.003 local terms energy: -162.646194 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.177 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: 363 Temperature: 1.050000 Total energy: -587.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643338 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.157 local terms energy: -157.232392 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.727 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -579.605772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868346 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.286 local terms energy: -153.214245 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -579.582992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.867980 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.001 local terms energy: -151.568825 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.170 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -576.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878639 (E_RNA) where: Base-Base interactions energy: -426.564 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.000 local terms energy: -150.314617 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -496.904943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029932 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -135.353 Base-Backbone interact. energy: -1.174 local terms energy: -132.228216 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -462.953140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422895 (E_RNA) where: Base-Base interactions energy: -357.392 where: short stacking energy: -129.838 Base-Backbone interact. energy: 0.634 local terms energy: -120.664979 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 14.470 (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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -491.253446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.169413 (E_RNA) where: Base-Base interactions energy: -366.411 where: short stacking energy: -135.686 Base-Backbone interact. energy: -1.180 local terms energy: -125.578931 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -599.709112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897850 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.630 local terms energy: -161.167409 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.411 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.251180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603503 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.001 local terms energy: -161.912926 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.277 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -593.213825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375035 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.003 local terms energy: -156.506429 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.485 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -591.666134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766949 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.004 local terms energy: -164.097627 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -53.301 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -578.507984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623799 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.002 local terms energy: -142.300772 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -45.414 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.870850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297584 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.007 local terms energy: -148.070953 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -567.531420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054200 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.042 local terms energy: -151.497729 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -517.002197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.678479 (E_RNA) where: Base-Base interactions energy: -387.392 where: short stacking energy: -143.506 Base-Backbone interact. energy: 4.335 local terms energy: -134.621967 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -486.770723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.770723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.863479 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -131.609 Base-Backbone interact. energy: 0.029 local terms energy: -118.588661 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -452.110776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.110776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408286 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -132.646 Base-Backbone interact. energy: -1.126 local terms energy: -118.131817 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.980642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.199069 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.602867 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -598.709890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.709890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054764 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.000 local terms energy: -162.191440 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.029 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.766501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776772 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.002 local terms energy: -161.516058 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.137380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531607 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.005 local terms energy: -156.839481 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.458 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: 365 Temperature: 1.100000 Total energy: -586.316990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588317 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -165.524 Base-Backbone interact. energy: 0.131 local terms energy: -154.649283 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -576.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507538 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.016 local terms energy: -150.880434 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -563.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094640 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.004 local terms energy: -143.532066 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -531.230981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.230981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946796 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -144.598 Base-Backbone interact. energy: 0.564 local terms energy: -146.298678 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -507.824856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.824856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166120 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -140.213 Base-Backbone interact. energy: 6.592 local terms energy: -127.307007 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -452.016089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.016089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.912214 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -123.180 Base-Backbone interact. energy: -1.373 local terms energy: -122.861373 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -609.054290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207285 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.001 local terms energy: -164.229056 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -595.824168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473078 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.000 local terms energy: -168.070049 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -602.944638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242166 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.002 local terms energy: -163.158426 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.284514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826464 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.324 local terms energy: -153.706863 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.979 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -575.781040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.844519 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.004 local terms energy: -150.226186 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -51.255 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -586.656685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096474 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.007 local terms energy: -160.237057 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -559.313180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896869 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.008 local terms energy: -142.310021 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -46.448 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -497.194184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978712 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.351 local terms energy: -128.630213 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 6.785 (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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -458.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.036618 (E_RNA) where: Base-Base interactions energy: -338.503 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.669 local terms energy: -136.865128 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 17.058 (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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -483.807150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.993803 (E_RNA) where: Base-Base interactions energy: -357.791 where: short stacking energy: -128.839 Base-Backbone interact. energy: 0.479 local terms energy: -128.681373 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -603.842303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962143 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.005 local terms energy: -160.200219 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512562 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.003 local terms energy: -158.701591 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.972 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -590.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875273 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.125 local terms energy: -163.369362 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.754 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -589.143582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287550 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.017 local terms energy: -155.420415 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -580.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721838 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.005 local terms energy: -145.436232 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.648033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764413 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.317 local terms energy: -165.252321 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -576.536514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.036583 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.046 local terms energy: -154.314239 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -464.690126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.690126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487276 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -134.471 Base-Backbone interact. energy: 0.919 local terms energy: -123.582855 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 10.797 (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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -493.785918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.785918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101676 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -138.875 Base-Backbone interact. energy: -1.645 local terms energy: -124.104551 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -494.389622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.823824 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.473 local terms energy: -132.289511 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 5.434 (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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -605.220740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223835 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.413 local terms energy: -166.741820 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -606.102814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114467 (E_RNA) where: Base-Base interactions energy: -448.266 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.006 local terms energy: -157.842535 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.901 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -594.905382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376750 (E_RNA) where: Base-Base interactions energy: -442.981 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.004 local terms energy: -152.923892 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -584.594580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843711 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.034 local terms energy: -147.649960 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -586.691828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053450 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -153.260781 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.229 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.595140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099501 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.004 local terms energy: -164.382888 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -581.550507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900692 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.013 local terms energy: -148.507382 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -480.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059143 (E_RNA) where: Base-Base interactions energy: -365.769 where: short stacking energy: -144.389 Base-Backbone interact. energy: 0.705 local terms energy: -127.994958 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 12.261 (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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -499.434673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426566 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -137.744 Base-Backbone interact. energy: 0.790 local terms energy: -126.747315 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -493.694267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.694267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550369 (E_RNA) where: Base-Base interactions energy: -368.135 where: short stacking energy: -120.749 Base-Backbone interact. energy: 0.835 local terms energy: -130.250319 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -605.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467263 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.001 local terms energy: -167.642212 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.495 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: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.340010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529841 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.005 local terms energy: -167.906283 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -592.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610094 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.002 local terms energy: -151.377267 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728668 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.001 local terms energy: -148.360426 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.440431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723029 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.001 local terms energy: -157.545298 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -588.071385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320010 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.219314 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -574.866017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168708 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.001 local terms energy: -151.411994 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -523.866161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.866161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369671 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -148.512 Base-Backbone interact. energy: 1.569 local terms energy: -133.784929 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -458.106727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.106727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.811073 (E_RNA) where: Base-Base interactions energy: -346.175 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.483 local terms energy: -123.152725 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 11.704 (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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -488.457842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.457842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169870 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -132.815 Base-Backbone interact. energy: 1.528 local terms energy: -119.445898 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.945203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031222 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.004 local terms energy: -157.238127 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.638369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860729 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.002 local terms energy: -152.121829 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -603.290604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.290604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701362 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.003 local terms energy: -160.339889 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.734 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -579.948249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.145631 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.007 local terms energy: -147.407478 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -586.301056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745599 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.000 local terms energy: -152.698996 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -578.396710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591109 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.001 local terms energy: -155.074974 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -50.576 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -574.357423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701330 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.010 local terms energy: -141.632361 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.593 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: -521.046089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.046089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419031 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -142.591 Base-Backbone interact. energy: 0.903 local terms energy: -136.651734 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -517.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.708087 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.447 local terms energy: -127.096971 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.503 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -442.484706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.484706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469064 (E_RNA) where: Base-Base interactions energy: -338.151 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.473 local terms energy: -112.845196 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 8.984 (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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -611.332496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.332496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462434 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.006 local terms energy: -171.782535 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -51.565 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.526307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771782 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.001 local terms energy: -164.857662 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.393577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723159 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.289 local terms energy: -160.226196 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.546749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727526 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.041 local terms energy: -161.457182 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.965509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245670 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.000 local terms energy: -155.662623 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.739 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.878503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004149 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.003 local terms energy: -144.675195 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.450 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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -571.106778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289437 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.699 local terms energy: -149.468839 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -46.989 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -520.986272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.005099 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -147.161 Base-Backbone interact. energy: 0.999 local terms energy: -134.231805 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -490.238979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803294 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -139.427 Base-Backbone interact. energy: 1.632 local terms energy: -111.459765 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -445.310019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.310019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134202 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -128.985 Base-Backbone interact. energy: 1.125 local terms energy: -126.681156 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 14.824 (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: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -610.720448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058223 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -177.968 Base-Backbone interact. energy: -0.002 local terms energy: -171.988570 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.370435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.685638 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.360 local terms energy: -168.046745 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.911 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: 372 Temperature: 1.000000 Total energy: -595.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568658 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.002 local terms energy: -156.624831 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -581.679662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392030 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.000 local terms energy: -156.149125 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.778 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.373522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820257 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -153.619170 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -580.698395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955701 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -163.958 Base-Backbone interact. energy: 0.110 local terms energy: -147.346356 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.255 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -526.468559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845835 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -144.069 Base-Backbone interact. energy: 0.911 local terms energy: -130.119061 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -576.505900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045635 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.783 local terms energy: -147.488143 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -456.818221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.905994 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -127.338 Base-Backbone interact. energy: 0.071 local terms energy: -119.416342 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 16.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -488.140225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.140225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.556076 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.333 local terms energy: -111.591776 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.942655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.942655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114657 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.000 local terms energy: -165.075233 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.172 (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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.202234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440838 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.046 local terms energy: -158.957294 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.961 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -601.749079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819001 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.000 local terms energy: -159.636844 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.388 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -582.958265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050396 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.000 local terms energy: -156.389054 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -586.629667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057880 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.576 local terms energy: -162.593871 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.753 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -571.938034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233351 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.005 local terms energy: -155.150389 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -518.497044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.497044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.410856 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -145.361 Base-Backbone interact. energy: 0.557 local terms energy: -136.035774 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -559.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491252 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.001 local terms energy: -144.018786 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -457.340662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.340662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658219 (E_RNA) where: Base-Base interactions energy: -346.615 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.800 local terms energy: -128.884519 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 16.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -490.393802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.393802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409000 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -134.048 Base-Backbone interact. energy: 1.895 local terms energy: -121.364108 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.436447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658995 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.001 local terms energy: -157.699204 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.895877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024810 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.000 local terms energy: -162.915608 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.372 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: 374 Temperature: 1.000000 Total energy: -604.890556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508991 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.157 local terms energy: -167.957514 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.448 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -584.808441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.493676 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.016 local terms energy: -163.850494 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.918 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.544688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911061 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.003 local terms energy: -149.511643 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -580.553834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674487 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.002 local terms energy: -151.835494 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -560.795385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.795385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871354 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.005 local terms energy: -149.745909 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.627 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: 374 Temperature: 1.250000 Total energy: -517.420138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.530649 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.216 local terms energy: -133.884476 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -506.009981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.009981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.926366 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -137.512 Base-Backbone interact. energy: -2.083 local terms energy: -134.405057 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -454.856550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.856550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239339 (E_RNA) where: Base-Base interactions energy: -334.914 where: short stacking energy: -125.217 Base-Backbone interact. energy: 2.411 local terms energy: -135.088951 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -595.240727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564750 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.240 local terms energy: -156.049695 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -602.227054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.227054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313849 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.005 local terms energy: -159.498875 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.308 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -590.952505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336679 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -159.183126 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.761 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.217342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350638 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.123 local terms energy: -158.431584 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -571.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453811 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.006 local terms energy: -153.446807 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.002 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -570.666274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129459 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.604 local terms energy: -153.869277 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -578.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631639 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.045 local terms energy: -152.619329 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -506.795340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.795340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.378759 (E_RNA) where: Base-Base interactions energy: -370.873 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.229 local terms energy: -136.276363 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -513.306518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863196 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.040 local terms energy: -134.907062 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -417.978735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.978735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.660893 (E_RNA) where: Base-Base interactions energy: -308.814 where: short stacking energy: -107.199 Base-Backbone interact. energy: 1.495 local terms energy: -123.459664 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -604.755608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.755608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.810633 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.004 local terms energy: -159.819181 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.912 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -594.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916207 (E_RNA) where: Base-Base interactions energy: -448.453 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.004 local terms energy: -146.459296 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.434814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583372 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.007 local terms energy: -159.799450 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -585.669119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126322 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.002 local terms energy: -155.884810 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -582.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543638 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.013 local terms energy: -157.504314 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -573.514241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880449 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -148.203882 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -522.026129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778738 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.727 local terms energy: -144.349016 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 5.753 (S_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: 376 Temperature: 1.250000 Total energy: -567.947770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521109 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.001 local terms energy: -139.226464 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -525.925475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467971 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -151.132 Base-Backbone interact. energy: 2.292 local terms energy: -137.806774 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -41.205 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -434.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.067138 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -117.627 Base-Backbone interact. energy: 0.446 local terms energy: -139.724491 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -608.642351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087282 (E_RNA) where: Base-Base interactions energy: -443.597 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.489436 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.588 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -606.995842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057276 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.001 local terms energy: -167.680889 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.765 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -587.983061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250665 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.007 local terms energy: -157.517269 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -46.698 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.112820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748092 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.013 local terms energy: -165.874336 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -51.259 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -577.976340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321434 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.004 local terms energy: -145.353898 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -574.919145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.710116 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.003 local terms energy: -160.763372 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -502.124543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055834 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.662 local terms energy: -140.749161 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -557.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193270 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.002 local terms energy: -149.403229 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -513.805454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735061 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -140.370 Base-Backbone interact. energy: 2.010 local terms energy: -137.861989 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -438.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.709924 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.706 local terms energy: -124.613011 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 17.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -616.542803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.542803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.794349 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -169.097256 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -604.469809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608667 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.112466 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -586.341633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510735 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -166.407 Base-Backbone interact. energy: 0.822 local terms energy: -153.945645 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.181921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.518084 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.002 local terms energy: -145.338952 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.295990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.295990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065650 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.291 local terms energy: -158.901367 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.138 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -582.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.277272 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.015 local terms energy: -152.190672 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.053 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -556.261793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.261793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945501 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.003 local terms energy: -147.808310 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -501.464701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.464701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.037358 (E_RNA) where: Base-Base interactions energy: -366.155 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.524 local terms energy: -140.357784 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -518.941693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.941693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415605 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -141.455 Base-Backbone interact. energy: 0.536 local terms energy: -139.027169 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.222 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -448.173856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.173856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.944890 (E_RNA) where: Base-Base interactions energy: -341.090 where: short stacking energy: -125.731 Base-Backbone interact. energy: -0.033 local terms energy: -121.822120 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 14.771 (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: 379 Temperature: 0.900000 Total energy: -608.910966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314189 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.001 local terms energy: -172.466260 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -51.621 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.351952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.351952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432070 (E_RNA) where: Base-Base interactions energy: -436.267 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.002 local terms energy: -161.162491 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -51.051 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -600.477841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558838 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.011 local terms energy: -159.108053 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.288 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -590.039616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206229 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.007 local terms energy: -157.462837 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.686711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.833988 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.004 local terms energy: -145.643588 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.023 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -560.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652909 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.001 local terms energy: -150.035437 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -570.603559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885209 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.003 local terms energy: -148.395160 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -526.494756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.484189 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.232 local terms energy: -134.708310 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -497.055510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.055510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.911098 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.215 local terms energy: -134.866444 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -449.760753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.318600 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.687 local terms energy: -124.689580 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 17.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -611.007016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.007016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091473 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.009 local terms energy: -162.694561 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -52.398 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: 380 Temperature: 0.950000 Total energy: -605.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831676 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.002 local terms energy: -161.600713 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.441192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626361 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.280 local terms energy: -156.885896 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.798604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.798604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852295 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.001 local terms energy: -148.009614 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.715843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939437 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.239 local terms energy: -152.656793 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626369 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.346604 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -567.216472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902264 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.008 local terms energy: -155.489109 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.296 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -525.799591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354748 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -146.232 Base-Backbone interact. energy: 1.831 local terms energy: -140.141088 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -447.422079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.422079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.980142 (E_RNA) where: Base-Base interactions energy: -341.072 where: short stacking energy: -128.790 Base-Backbone interact. energy: 2.196 local terms energy: -124.104081 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 15.558 (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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -486.853789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.853789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.708564 (E_RNA) where: Base-Base interactions energy: -358.480 where: short stacking energy: -126.512 Base-Backbone interact. energy: 0.253 local terms energy: -129.481017 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.503577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085056 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.000 local terms energy: -167.843673 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.716 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -604.692691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.881593 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.123 local terms energy: -159.708784 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -51.459 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -600.783386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084756 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.000 local terms energy: -161.340095 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -52.233 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.684675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.684675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844533 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.001 local terms energy: -160.610527 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -586.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853205 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.008 local terms energy: -155.432250 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -51.020 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -572.413304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.413304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565764 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.007 local terms energy: -142.717079 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -563.473204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786047 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.006 local terms energy: -140.693919 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.770 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -522.909635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.909635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167559 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -148.185 Base-Backbone interact. energy: 0.279 local terms energy: -130.932462 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -469.420302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.912946 (E_RNA) where: Base-Base interactions energy: -343.631 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.401 local terms energy: -137.880866 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -490.827494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.827494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220056 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -133.255 Base-Backbone interact. energy: 0.096 local terms energy: -119.256980 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -36.799 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -607.057982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213143 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.123 local terms energy: -162.617327 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.797827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130832 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -167.688145 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.926 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -601.634590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935945 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.005 local terms energy: -156.997441 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.120 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -586.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843080 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.002 local terms energy: -157.224017 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.790831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074010 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.000 local terms energy: -157.676895 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -582.348404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613991 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.005 local terms energy: -153.006073 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.409 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -526.722778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.097173 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.104 local terms energy: -137.945240 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -552.732317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860451 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.002 local terms energy: -142.493168 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -475.657178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.657178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.366628 (E_RNA) where: Base-Base interactions energy: -350.307 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.740 local terms energy: -132.320448 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -458.475490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.475490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.026090 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.065 local terms energy: -125.256903 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 11.551 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -606.624273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.624273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696321 (E_RNA) where: Base-Base interactions energy: -451.495 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.001 local terms energy: -155.200133 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.472 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -607.535029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753110 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.007 local terms energy: -167.667574 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.432 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -598.130893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155701 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.015 local terms energy: -161.448296 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -594.358617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684568 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.576 local terms energy: -154.270049 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.305 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.818065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110218 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.821231 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.317 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -567.027208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366163 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.007 local terms energy: -151.574795 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.594 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -535.293585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.293585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.429295 (E_RNA) where: Base-Base interactions energy: -398.097 where: short stacking energy: -148.890 Base-Backbone interact. energy: 0.943 local terms energy: -138.275027 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.042 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -550.980544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467565 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -146.838360 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -491.364322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.364322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.927161 (E_RNA) where: Base-Base interactions energy: -359.561 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.347 local terms energy: -134.018525 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -447.341717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.409545 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -126.368 Base-Backbone interact. energy: 2.026 local terms energy: -130.641494 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.061560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.280552 (E_RNA) where: Base-Base interactions energy: -448.657 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.168 local terms energy: -163.455548 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.225830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.225830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448002 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.307 local terms energy: -164.177754 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.723046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110755 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -168.552568 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.693 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -583.027939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079756 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.014 local terms energy: -158.641076 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.090 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.165684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381453 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -165.980 Base-Backbone interact. energy: 0.457 local terms energy: -152.757972 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.633 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -571.987763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174824 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.014 local terms energy: -138.419987 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.167 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -575.511650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703404 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.053 local terms energy: -144.919729 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -515.882187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.882187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.544253 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.015 local terms energy: -138.686284 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -493.938054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.938054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429429 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -132.720 Base-Backbone interact. energy: 1.161 local terms energy: -126.668264 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.072 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -447.447509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.447509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728456 (E_RNA) where: Base-Base interactions energy: -342.753 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.285 local terms energy: -117.690243 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 13.281 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -619.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.625750 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -170.876635 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -612.273505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337303 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.002 local terms energy: -172.048954 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -599.806038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.018416 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.002 local terms energy: -165.955575 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778138 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -155.466550 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.226 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: 385 Temperature: 1.100000 Total energy: -583.028820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281729 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.001 local terms energy: -150.752757 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.292 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -570.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264703 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.284 local terms energy: -162.338095 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -573.213085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.213085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189975 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.003 local terms energy: -153.547192 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -478.881558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.255568 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.569 local terms energy: -135.185517 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -486.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688228 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -132.145 Base-Backbone interact. energy: 1.440 local terms energy: -119.478123 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -445.170078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.170078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888936 (E_RNA) where: Base-Base interactions energy: -327.655 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.615 local terms energy: -131.645162 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 14.719 (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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -620.371165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.371165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.489550 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.000 local terms energy: -178.519616 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.450 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: 386 Temperature: 0.950000 Total energy: -606.023260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136474 (E_RNA) where: Base-Base interactions energy: -444.710 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.002 local terms energy: -161.424178 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.320 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.721189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752450 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.890240 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.724 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -588.846456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306457 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.018 local terms energy: -150.327088 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -583.925620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293120 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.003 local terms energy: -160.790993 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.318 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -565.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686133 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.157 local terms energy: -145.230950 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -584.245644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707292 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.052 local terms energy: -154.390523 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -475.659860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.659860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826788 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -134.617 Base-Backbone interact. energy: 1.053 local terms energy: -113.778276 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -35.197 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -451.223733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.223733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.228611 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.153 local terms energy: -122.608345 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -496.453441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.453441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.745101 (E_RNA) where: Base-Base interactions energy: -371.847 where: short stacking energy: -141.232 Base-Backbone interact. energy: 0.809 local terms energy: -127.706764 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 2.292 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -613.620600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.933163 (E_RNA) where: Base-Base interactions energy: -451.460 where: short stacking energy: -176.817 Base-Backbone interact. energy: -0.000 local terms energy: -162.472619 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -52.207 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: 387 Temperature: 0.950000 Total energy: -600.656209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771035 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.003 local terms energy: -157.349237 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -589.319766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719499 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.000 local terms energy: -158.889648 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.441 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -591.815243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924063 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.002 local terms energy: -160.603918 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.084943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407000 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.076 local terms energy: -157.343242 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -582.184307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502223 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.004 local terms energy: -147.353600 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -566.937444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417650 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.281 local terms energy: -146.888620 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -475.585537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.585537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101980 (E_RNA) where: Base-Base interactions energy: -356.946 where: short stacking energy: -118.494 Base-Backbone interact. energy: 3.710 local terms energy: -124.865983 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 2.516 (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: 387 Temperature: 1.300000 Total energy: -465.823019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.823019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.251386 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.447 local terms energy: -124.493823 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.107807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844264 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.312 local terms energy: -121.565335 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) out arg RESULTS//1/H69-5456548f_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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -617.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.914534 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.000 local terms energy: -169.835408 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -599.702459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768147 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.001 local terms energy: -151.954714 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.983862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092326 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.001 local terms energy: -154.395305 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.561 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.145295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735170 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.577 local terms energy: -152.787343 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.226 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -579.370480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851191 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.753973 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -574.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552736 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.001 local terms energy: -144.029972 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -46.115 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -560.838606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403679 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.002 local terms energy: -146.131281 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -483.853527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.853527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649972 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -137.625 Base-Backbone interact. energy: 1.666 local terms energy: -117.831036 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -477.033922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.033922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.925710 (E_RNA) where: Base-Base interactions energy: -345.472 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.292 local terms energy: -134.161515 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -445.759557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.759557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.887660 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.074 local terms energy: -130.181209 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 14.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE