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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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/ID_610-ee3a8e88/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_610-ee3a8e88/inputs/seq.fa: 2 curr_seq: _UCCUUAAAUCUCAUGAACCAA_ curr_seq: _UUGGUUCAUGAGAUUUAAGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCUUAAAUCUCAUGAACCAA chainId: B, chainSeq: UUGGUUCAUGAGAUUUAAGGA 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: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288322 (E_RNA) where: Base-Base interactions energy: -1.944 where: short stacking energy: -1.944 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: 753.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.926 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.767260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.767260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763697 (E_RNA) where: Base-Base interactions energy: -276.205 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.238 local terms energy: -106.320958 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -343.071896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.071896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.559830 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -67.707 Base-Backbone interact. energy: -1.187 local terms energy: -108.095494 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 6.488 (S_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: 2 Temperature: 1.000000 Total energy: -313.000376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.000376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.389070 (E_RNA) where: Base-Base interactions energy: -227.597 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.411 local terms energy: -105.475173 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 19.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -347.861346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.861346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.815217 (E_RNA) where: Base-Base interactions energy: -253.586 where: short stacking energy: -72.922 Base-Backbone interact. energy: -0.089 local terms energy: -102.607234 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -310.327501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.427171 (E_RNA) where: Base-Base interactions energy: -226.579 where: short stacking energy: -62.383 Base-Backbone interact. energy: -0.590 local terms energy: -91.257892 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -251.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.110696 (E_RNA) where: Base-Base interactions energy: -184.088 where: short stacking energy: -70.020 Base-Backbone interact. energy: 0.818 local terms energy: -90.840721 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 22.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -267.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.857620 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -51.448 Base-Backbone interact. energy: -0.262 local terms energy: -89.686206 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -258.198821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.198821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.919671 (E_RNA) where: Base-Base interactions energy: -181.780 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.371 local terms energy: -88.669008 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -278.190652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.190652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.483558 (E_RNA) where: Base-Base interactions energy: -210.815 where: short stacking energy: -74.845 Base-Backbone interact. energy: 0.290 local terms energy: -83.957766 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -15.434 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -271.465940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.465940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414287 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -70.485 Base-Backbone interact. energy: -0.258 local terms energy: -96.506845 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 19.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -401.466073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.281989 (E_RNA) where: Base-Base interactions energy: -308.880 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.840 local terms energy: -97.562120 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -358.169630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.169630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.718890 (E_RNA) where: Base-Base interactions energy: -258.744 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.086 local terms energy: -104.359392 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -371.152033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.152033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971936 (E_RNA) where: Base-Base interactions energy: -274.904 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.146 local terms energy: -104.921912 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 8.820 (S_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: 3 Temperature: 1.050000 Total energy: -361.286691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.286691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.059334 (E_RNA) where: Base-Base interactions energy: -260.204 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.008 local terms energy: -107.769552 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -326.171737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.171737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.772089 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.385 local terms energy: -93.257179 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -343.778331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.778331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.927726 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.365 local terms energy: -103.497550 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 12.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.842256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.842256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.090191 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -81.781 Base-Backbone interact. energy: 2.960 local terms energy: -93.769627 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -289.564027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.564027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.204645 (E_RNA) where: Base-Base interactions energy: -214.349 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.127 local terms energy: -85.728982 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -338.674955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.674955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.409467 (E_RNA) where: Base-Base interactions energy: -253.014 where: short stacking energy: -97.213 Base-Backbone interact. energy: 0.176 local terms energy: -111.571023 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 25.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -361.466649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.466649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.368255 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -87.684 Base-Backbone interact. energy: -1.514 local terms energy: -113.439996 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -426.442926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.442926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817540 (E_RNA) where: Base-Base interactions energy: -318.970 where: short stacking energy: -96.849 Base-Backbone interact. energy: -0.248 local terms energy: -112.335796 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -370.997813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.977530 (E_RNA) where: Base-Base interactions energy: -268.988 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.079 local terms energy: -115.274727 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 12.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -381.501371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563104 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -79.575 Base-Backbone interact. energy: -0.191 local terms energy: -109.291470 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -371.898486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.898486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.553765 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.382 local terms energy: -119.078672 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -394.629230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.096639 (E_RNA) where: Base-Base interactions energy: -285.586 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.942 local terms energy: -120.678603 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -337.479871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.935716 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -72.739 Base-Backbone interact. energy: -0.480 local terms energy: -98.922308 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -338.364643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.364643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471213 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.122 local terms energy: -102.059862 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 13.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -321.655440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.655440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.173936 (E_RNA) where: Base-Base interactions energy: -242.494 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.332 local terms energy: -93.587186 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 14.518 (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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -395.257490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.918154 (E_RNA) where: Base-Base interactions energy: -291.261 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.095 local terms energy: -111.561883 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -349.604021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.604021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.263653 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.024 local terms energy: -96.207318 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -429.416078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.416078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.681678 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -90.464 Base-Backbone interact. energy: -1.057 local terms energy: -111.055709 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -405.163965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.163965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.203449 (E_RNA) where: Base-Base interactions energy: -289.958 where: short stacking energy: -90.955 Base-Backbone interact. energy: -0.265 local terms energy: -120.980523 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 6.039 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -387.079787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.079787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.893904 (E_RNA) where: Base-Base interactions energy: -281.796 where: short stacking energy: -101.943 Base-Backbone interact. energy: 2.040 local terms energy: -117.137498 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -414.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.558166 (E_RNA) where: Base-Base interactions energy: -309.089 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.033 local terms energy: -114.436206 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -384.309772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.309772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252598 (E_RNA) where: Base-Base interactions energy: -283.583 where: short stacking energy: -103.566 Base-Backbone interact. energy: 1.773 local terms energy: -113.775727 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -334.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.369997 (E_RNA) where: Base-Base interactions energy: -235.872 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.589 local terms energy: -104.909364 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -386.753618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.773748 (E_RNA) where: Base-Base interactions energy: -293.056 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.933 local terms energy: -101.784407 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -443.800106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.163288 (E_RNA) where: Base-Base interactions energy: -323.557 where: short stacking energy: -119.523 Base-Backbone interact. energy: 0.269 local terms energy: -124.875313 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -333.306382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.306382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.888058 (E_RNA) where: Base-Base interactions energy: -234.064 where: short stacking energy: -83.835 Base-Backbone interact. energy: -1.311 local terms energy: -111.513476 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 13.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -376.536258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465493 (E_RNA) where: Base-Base interactions energy: -279.809 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.162 local terms energy: -105.494360 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -438.558784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.558784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.194323 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -99.842 Base-Backbone interact. energy: -1.091 local terms energy: -123.142192 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -420.510271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.510271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.475447 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.114 local terms energy: -119.005866 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 4.965 (S_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: 6 Temperature: 1.000000 Total energy: -433.227093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.227093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.008397 (E_RNA) where: Base-Base interactions energy: -314.864 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.360 local terms energy: -128.783523 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 11.781 (S_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: -370.703644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790459 (E_RNA) where: Base-Base interactions energy: -277.268 where: short stacking energy: -97.902 Base-Backbone interact. energy: 0.471 local terms energy: -105.993760 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -19.724 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -384.774689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.625516 (E_RNA) where: Base-Base interactions energy: -285.702 where: short stacking energy: -97.065 Base-Backbone interact. energy: -0.237 local terms energy: -110.686932 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -390.375503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.375503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.800581 (E_RNA) where: Base-Base interactions energy: -296.155 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.589 local terms energy: -106.858246 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 11.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -472.481541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.481541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.202288 (E_RNA) where: Base-Base interactions energy: -341.131 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.169 local terms energy: -136.902728 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -400.167940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.802254 (E_RNA) where: Base-Base interactions energy: -292.125 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.359 local terms energy: -118.088301 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -399.292139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.292139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.666931 (E_RNA) where: Base-Base interactions energy: -300.052 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.039 local terms energy: -108.575782 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -347.729063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.729063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.566989 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.463 local terms energy: -102.866763 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 11.838 (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: 7 Temperature: 0.900000 Total energy: -445.939968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.939968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.789382 (E_RNA) where: Base-Base interactions energy: -324.111 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.305 local terms energy: -127.432969 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -420.121096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.121096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.124389 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -88.928 Base-Backbone interact. energy: 1.203 local terms energy: -122.280336 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -432.682867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.682867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.273853 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.256 local terms energy: -125.801804 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -410.858840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.858840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.423349 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.141 local terms energy: -116.212457 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -370.466459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.466459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822000 (E_RNA) where: Base-Base interactions energy: -274.965 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.137 local terms energy: -111.719572 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 16.356 (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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -486.816987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.816987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.778656 (E_RNA) where: Base-Base interactions energy: -354.977 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.103 local terms energy: -132.698415 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -395.426957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.426957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.619387 (E_RNA) where: Base-Base interactions energy: -293.577 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.184 local terms energy: -109.435319 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -418.706186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.706186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.494561 (E_RNA) where: Base-Base interactions energy: -312.102 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.906 local terms energy: -116.486591 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 10.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -379.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.477412 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -82.534 Base-Backbone interact. energy: 5.216 local terms energy: -114.582655 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 7.639 (S_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: 7 Temperature: 1.350000 Total energy: -340.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.641296 (E_RNA) where: Base-Base interactions energy: -250.365 where: short stacking energy: -84.168 Base-Backbone interact. energy: 2.400 local terms energy: -103.676365 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -445.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590461 (E_RNA) where: Base-Base interactions energy: -338.651 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.009 local terms energy: -109.986742 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 2.872 (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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -412.799522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.799522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.182290 (E_RNA) where: Base-Base interactions energy: -305.937 where: short stacking energy: -98.951 Base-Backbone interact. energy: -0.055 local terms energy: -112.249333 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -453.793531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.793531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.298823 (E_RNA) where: Base-Base interactions energy: -333.475 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.755 local terms energy: -123.069423 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 3.505 (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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -411.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.700297 (E_RNA) where: Base-Base interactions energy: -312.605 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.331 local terms energy: -105.763919 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 6.758 (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: 8 Temperature: 1.100000 Total energy: -495.038403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.712010 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -137.623 Base-Backbone interact. energy: -0.414 local terms energy: -136.741212 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -370.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.951240 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -99.764 Base-Backbone interact. energy: -0.529 local terms energy: -102.070796 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 7.872 (S_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: 8 Temperature: 1.200000 Total energy: -432.623817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.623817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.082234 (E_RNA) where: Base-Base interactions energy: -311.429 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.793 local terms energy: -127.859613 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -411.780781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.780781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.938165 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.686 local terms energy: -113.912797 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -390.581527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.581527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.317765 (E_RNA) where: Base-Base interactions energy: -285.806 where: short stacking energy: -105.899 Base-Backbone interact. energy: -1.454 local terms energy: -115.058082 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 11.736 (S_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: 8 Temperature: 1.350000 Total energy: -449.497251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.497251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.238025 (E_RNA) where: Base-Base interactions energy: -327.963 where: short stacking energy: -119.625 Base-Backbone interact. energy: 0.772 local terms energy: -126.046605 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 3.741 (S_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: 9 Temperature: 0.900000 Total energy: -450.149775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.149775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.532125 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.610 local terms energy: -109.489545 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -449.780038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.780038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.085803 (E_RNA) where: Base-Base interactions energy: -328.494 where: short stacking energy: -120.606 Base-Backbone interact. energy: -1.094 local terms energy: -126.497686 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -425.025862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.025862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.665966 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.370 local terms energy: -129.728058 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 8.640 (S_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: 9 Temperature: 1.050000 Total energy: -510.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331842 (E_RNA) where: Base-Base interactions energy: -371.924 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.095 local terms energy: -141.312377 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -419.615532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.615532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.651204 (E_RNA) where: Base-Base interactions energy: -313.205 where: short stacking energy: -110.586 Base-Backbone interact. energy: 0.714 local terms energy: -112.160703 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 5.036 (S_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: 9 Temperature: 1.150000 Total energy: -437.746081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.746081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.155952 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.911 local terms energy: -122.291795 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -374.370418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.370418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.632979 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -102.946 Base-Backbone interact. energy: -0.339 local terms energy: -120.227665 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -32.297 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -403.948186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.948186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.647538 (E_RNA) where: Base-Base interactions energy: -294.223 where: short stacking energy: -97.201 Base-Backbone interact. energy: -0.036 local terms energy: -114.388485 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -389.562717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.562717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.811837 (E_RNA) where: Base-Base interactions energy: -281.162 where: short stacking energy: -97.506 Base-Backbone interact. energy: 0.422 local terms energy: -114.071863 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -447.722831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.135867 (E_RNA) where: Base-Base interactions energy: -342.552 where: short stacking energy: -128.110 Base-Backbone interact. energy: 1.061 local terms energy: -111.644577 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -448.703505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.703505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.959539 (E_RNA) where: Base-Base interactions energy: -335.310 where: short stacking energy: -96.284 Base-Backbone interact. energy: -1.153 local terms energy: -116.497028 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -24.732 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -456.559835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.559835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.433229 (E_RNA) where: Base-Base interactions energy: -326.471 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.526 local terms energy: -133.436232 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 3.873 (S_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: 10 Temperature: 1.000000 Total energy: -524.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.964851 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.141 local terms energy: -146.079936 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -434.141616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.141616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.602486 (E_RNA) where: Base-Base interactions energy: -322.480 where: short stacking energy: -99.665 Base-Backbone interact. energy: 1.278 local terms energy: -116.401044 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 3.461 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -454.249870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.249870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.159794 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.285 local terms energy: -130.788810 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -438.057282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.057282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.378730 (E_RNA) where: Base-Base interactions energy: -339.464 where: short stacking energy: -113.624 Base-Backbone interact. energy: -1.023 local terms energy: -103.892413 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 6.321 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -445.870880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.870880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.256613 (E_RNA) where: Base-Base interactions energy: -330.798 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.788 local terms energy: -124.669874 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -398.010203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.010203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.640039 (E_RNA) where: Base-Base interactions energy: -282.444 where: short stacking energy: -98.529 Base-Backbone interact. energy: 2.620 local terms energy: -122.815962 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 4.630 (S_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: 10 Temperature: 1.300000 Total energy: -445.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.801138 (E_RNA) where: Base-Base interactions energy: -331.362 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.601 local terms energy: -118.838321 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 4.924 (S_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: 10 Temperature: 1.350000 Total energy: -370.162605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.162605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.973545 (E_RNA) where: Base-Base interactions energy: -285.724 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.053 local terms energy: -95.195986 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -458.938759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.938759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.482423 (E_RNA) where: Base-Base interactions energy: -339.705 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.704 local terms energy: -123.074087 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -537.900269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.900269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.659597 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.209 local terms energy: -143.081531 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -450.600912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.600912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.577228 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -117.953 Base-Backbone interact. energy: 1.841 local terms energy: -141.111797 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 10.976 (S_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: 11 Temperature: 1.050000 Total energy: -463.738878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.738878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.122359 (E_RNA) where: Base-Base interactions energy: -343.942 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.543 local terms energy: -123.383582 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -415.171536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.171536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.190753 (E_RNA) where: Base-Base interactions energy: -302.269 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.566 local terms energy: -119.355835 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -453.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288761 (E_RNA) where: Base-Base interactions energy: -320.544 where: short stacking energy: -113.132 Base-Backbone interact. energy: -2.266 local terms energy: -139.479140 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -440.608110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.392151 (E_RNA) where: Base-Base interactions energy: -336.596 where: short stacking energy: -123.813 Base-Backbone interact. energy: -1.109 local terms energy: -107.053233 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -461.624432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.624432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.514765 (E_RNA) where: Base-Base interactions energy: -346.062 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.209 local terms energy: -119.244054 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -384.635606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.635606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163829 (E_RNA) where: Base-Base interactions energy: -293.626 where: short stacking energy: -101.657 Base-Backbone interact. energy: 2.022 local terms energy: -99.585608 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -401.865200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.433570 (E_RNA) where: Base-Base interactions energy: -281.542 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.822 local terms energy: -125.069655 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -545.744265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726088 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.109 local terms energy: -149.433335 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 2.982 (S_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: 12 Temperature: 0.950000 Total energy: -450.260517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.558185 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.693 local terms energy: -116.275281 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -453.241776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.451315 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.475 local terms energy: -127.596407 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -461.467122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.467122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558172 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.805 local terms energy: -116.397575 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -455.016427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.016427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.169765 (E_RNA) where: Base-Base interactions energy: -329.650 where: short stacking energy: -121.572 Base-Backbone interact. energy: 2.128 local terms energy: -137.977564 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -436.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898316 (E_RNA) where: Base-Base interactions energy: -316.679 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.154 local terms energy: -125.177415 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -472.816486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355873 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.191 local terms energy: -124.876713 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -483.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.049221 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.158 local terms energy: -135.575465 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.723 (S_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: 12 Temperature: 1.300000 Total energy: -423.693039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.693039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.883286 (E_RNA) where: Base-Base interactions energy: -305.392 where: short stacking energy: -105.996 Base-Backbone interact. energy: -0.669 local terms energy: -122.822078 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -377.306442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.306442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962888 (E_RNA) where: Base-Base interactions energy: -275.953 where: short stacking energy: -97.120 Base-Backbone interact. energy: 3.593 local terms energy: -113.602829 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 8.656 (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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -535.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691232 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.066 local terms energy: -152.125596 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -465.078511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.078511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835803 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.732 local terms energy: -137.063008 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -430.326671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.326671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.437550 (E_RNA) where: Base-Base interactions energy: -306.892 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.754 local terms energy: -129.165417 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -466.985266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.985266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.537268 (E_RNA) where: Base-Base interactions energy: -339.748 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.739 local terms energy: -130.050450 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -466.543315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868789 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.943 local terms energy: -124.878098 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -471.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099483 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.189 local terms energy: -105.735254 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -409.685650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.685650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.653835 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -105.400 Base-Backbone interact. energy: 0.392 local terms energy: -119.063787 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -461.418070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.984502 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.033 local terms energy: -127.971996 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -440.660555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.660555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114674 (E_RNA) where: Base-Base interactions energy: -337.687 where: short stacking energy: -125.391 Base-Backbone interact. energy: 0.807 local terms energy: -111.235295 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -392.362200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.362200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.461014 (E_RNA) where: Base-Base interactions energy: -297.283 where: short stacking energy: -100.494 Base-Backbone interact. energy: 3.983 local terms energy: -103.160211 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -540.684372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.002017 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.008 local terms energy: -148.806845 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -483.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735731 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.301 local terms energy: -131.711669 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 11.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -492.437495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981066 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.438 local terms energy: -134.525056 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 1.544 (S_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: 14 Temperature: 1.050000 Total energy: -408.228943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.228943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.399134 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.260 local terms energy: -96.693278 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -476.457598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.457598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444392 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -124.905 Base-Backbone interact. energy: 2.336 local terms energy: -127.648091 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -458.088396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.436937 (E_RNA) where: Base-Base interactions energy: -329.921 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.733 local terms energy: -132.307095 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -474.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125249 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.042 local terms energy: -151.411342 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -398.822015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.028490 (E_RNA) where: Base-Base interactions energy: -288.368 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.405 local terms energy: -124.952748 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -445.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786674 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.497 local terms energy: -115.502595 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -341.492652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.519667 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -95.347 Base-Backbone interact. energy: 0.279 local terms energy: -104.134802 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 16.027 (S_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: -557.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487059 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.280 local terms energy: -155.538520 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -487.201010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.488457 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.054 local terms energy: -131.810011 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 6.287 (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: 15 Temperature: 1.000000 Total energy: -494.798434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798722 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.679 local terms energy: -138.667570 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -492.572459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.572459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.921469 (E_RNA) where: Base-Base interactions energy: -353.031 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.050 local terms energy: -144.799397 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -418.991448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.991448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.103792 (E_RNA) where: Base-Base interactions energy: -316.960 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.542 local terms energy: -106.601902 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -471.453479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.931530 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -126.411 Base-Backbone interact. energy: -0.012 local terms energy: -120.535784 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -458.699611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.699611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.266760 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.611 local terms energy: -137.280236 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 5.567 (S_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: 15 Temperature: 1.250000 Total energy: -460.468240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.468240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.022599 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.358 local terms energy: -118.487611 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -411.253271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.253271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.828514 (E_RNA) where: Base-Base interactions energy: -313.288 where: short stacking energy: -114.053 Base-Backbone interact. energy: 3.842 local terms energy: -111.331111 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -343.717552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.717552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.329968 (E_RNA) where: Base-Base interactions energy: -253.007 where: short stacking energy: -87.145 Base-Backbone interact. energy: 0.476 local terms energy: -103.798286 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -555.822829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925609 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.025 local terms energy: -155.718936 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.602 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -487.434032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.780337 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.244 local terms energy: -136.425293 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -520.400070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126610 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.402 local terms energy: -139.546565 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -482.745715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.745715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.226835 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.414 local terms energy: -125.986739 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -498.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.901296 (E_RNA) where: Base-Base interactions energy: -355.143 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.114 local terms energy: -144.644457 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -403.617285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.617285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.681275 (E_RNA) where: Base-Base interactions energy: -295.732 where: short stacking energy: -106.127 Base-Backbone interact. energy: -0.380 local terms energy: -113.582279 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -520.147294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.515754 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.027 local terms energy: -131.768115 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -443.758636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.758636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.126520 (E_RNA) where: Base-Base interactions energy: -319.524 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.350 local terms energy: -135.797981 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -369.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.594029 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -95.988 Base-Backbone interact. energy: 0.541 local terms energy: -99.864892 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 6.250 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -455.904053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.904053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946040 (E_RNA) where: Base-Base interactions energy: -330.158 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.711 local terms energy: -130.999421 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -554.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826177 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.006 local terms energy: -154.873976 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 2.644 (S_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: 17 Temperature: 0.950000 Total energy: -537.934987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.240846 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -145.855 Base-Backbone interact. energy: 2.004 local terms energy: -140.769498 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -486.065765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.363504 (E_RNA) where: Base-Base interactions energy: -352.276 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.600 local terms energy: -140.896430 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -501.575024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097425 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.015 local terms energy: -139.220256 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -502.667821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.667821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303766 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -123.567 Base-Backbone interact. energy: -0.300 local terms energy: -143.405858 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -539.556175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040549 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.007 local terms energy: -145.998071 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -390.152142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963449 (E_RNA) where: Base-Base interactions energy: -293.353 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.688 local terms energy: -104.922145 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -9.466 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 8.811 (S_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: 17 Temperature: 1.250000 Total energy: -469.841636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.841636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449251 (E_RNA) where: Base-Base interactions energy: -331.039 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.441 local terms energy: -144.969600 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -375.793535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.793535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.324671 (E_RNA) where: Base-Base interactions energy: -271.520 where: short stacking energy: -93.811 Base-Backbone interact. energy: 3.446 local terms energy: -114.251050 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -469.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.096834 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -128.091 Base-Backbone interact. energy: 0.276 local terms energy: -133.465051 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 4.774 (S_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: 18 Temperature: 0.900000 Total energy: -547.479342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566236 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -145.787 Base-Backbone interact. energy: 0.931 local terms energy: -153.758837 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -557.155801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.155801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261353 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.086 local terms energy: -156.132007 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -514.841155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048802 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.147 local terms energy: -157.355257 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -470.011694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.011694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.831761 (E_RNA) where: Base-Base interactions energy: -338.429 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.107 local terms energy: -140.314472 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -554.916512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524823 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.023 local terms energy: -146.505935 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -495.418487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919072 (E_RNA) where: Base-Base interactions energy: -358.722 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.317 local terms energy: -137.880389 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -466.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.946342 (E_RNA) where: Base-Base interactions energy: -336.500 where: short stacking energy: -122.045 Base-Backbone interact. energy: -1.382 local terms energy: -136.971687 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -382.290573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.290573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.587149 (E_RNA) where: Base-Base interactions energy: -283.243 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.548 local terms energy: -110.795613 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -447.131214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.131214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.572094 (E_RNA) where: Base-Base interactions energy: -335.629 where: short stacking energy: -111.860 Base-Backbone interact. energy: 3.527 local terms energy: -119.469474 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -343.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.026119 (E_RNA) where: Base-Base interactions energy: -240.089 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.109 local terms energy: -112.828652 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -541.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.866790 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.005 local terms energy: -148.847751 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -564.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395664 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.079 local terms energy: -159.521081 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -46.883 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -510.811109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232249 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.105 local terms energy: -151.067811 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -563.069525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171737 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.244 local terms energy: -153.008870 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.328 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -471.339474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.022699 (E_RNA) where: Base-Base interactions energy: -349.328 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.404 local terms energy: -130.290343 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -488.122719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.122719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.427354 (E_RNA) where: Base-Base interactions energy: -353.615 where: short stacking energy: -128.558 Base-Backbone interact. energy: -1.119 local terms energy: -136.693166 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -479.879449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.023273 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.547 local terms energy: -134.905000 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -436.931959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.409023 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -112.294 Base-Backbone interact. energy: -0.577 local terms energy: -123.800359 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -373.174562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.174562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.894096 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -96.339 Base-Backbone interact. energy: 2.944 local terms energy: -115.127944 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -359.731315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.731315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.258149 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.284 local terms energy: -106.056702 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 10.527 (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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -568.167880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369354 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.003 local terms energy: -157.278388 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -538.932874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.932874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341265 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.107 local terms energy: -146.033816 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.566 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -567.005322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431110 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.002 local terms energy: -153.161179 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.274501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.274501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778871 (E_RNA) where: Base-Base interactions energy: -371.642 where: short stacking energy: -132.197 Base-Backbone interact. energy: -0.394 local terms energy: -148.742565 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -483.205412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.966167 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.172 local terms energy: -126.090768 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -503.175764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.856668 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.615 local terms energy: -131.071228 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -468.936950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.936950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.648868 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -131.012 Base-Backbone interact. energy: -1.615 local terms energy: -130.603062 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -446.781619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.781619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.049948 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.301 local terms energy: -121.066061 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -375.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189564 (E_RNA) where: Base-Base interactions energy: -278.716 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.704 local terms energy: -106.769169 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -336.484597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.484597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.577362 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.351 local terms energy: -101.320008 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -568.075190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187904 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -149.202 Base-Backbone interact. energy: 0.444 local terms energy: -158.437539 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -45.509 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: 21 Temperature: 0.950000 Total energy: -573.765564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217988 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.858470 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -546.180414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039393 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.595 local terms energy: -153.857988 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -505.062263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.062263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.115184 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.106 local terms energy: -142.107215 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.098 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -472.426017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.426017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.920143 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.947 local terms energy: -139.467300 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -498.015869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.015869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679397 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.811 local terms energy: -129.901945 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -481.513508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.513508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.666509 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -131.302 Base-Backbone interact. energy: -1.257 local terms energy: -132.538316 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -449.648272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.648272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.993956 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.203 local terms energy: -131.930740 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -407.042646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.042646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473024 (E_RNA) where: Base-Base interactions energy: -310.586 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.444 local terms energy: -100.442196 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -358.353745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.353745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.993712 (E_RNA) where: Base-Base interactions energy: -260.367 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.625 local terms energy: -104.002096 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -582.781279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023585 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.003 local terms energy: -162.898852 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -559.360470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824918 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.108 local terms energy: -157.354945 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -45.242 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -540.739217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.189867 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.005 local terms energy: -160.646097 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -522.956339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081619 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.393 local terms energy: -140.080784 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.259 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -511.040240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.567863 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.804 local terms energy: -139.745509 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -463.301485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929601 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -128.087 Base-Backbone interact. energy: 0.210 local terms energy: -130.829737 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.209067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.209067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.209738 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -123.050 Base-Backbone interact. energy: 0.193 local terms energy: -124.520153 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -490.012871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.012871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621219 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -125.089 Base-Backbone interact. energy: 0.416 local terms energy: -129.972600 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -347.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.024926 (E_RNA) where: Base-Base interactions energy: -236.176 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.369 local terms energy: -121.479869 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -359.402688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.402688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.054082 (E_RNA) where: Base-Base interactions energy: -279.287 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.448 local terms energy: -92.318901 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 12.651 (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: 23 Temperature: 0.900000 Total energy: -584.766634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103447 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.000 local terms energy: -162.489240 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -558.933753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229721 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.015 local terms energy: -150.738154 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.997 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -544.701255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131712 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.003 local terms energy: -153.696185 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 1.430 (S_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: 23 Temperature: 1.050000 Total energy: -518.728981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234548 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.122 local terms energy: -134.037375 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -41.418 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -521.595413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.595413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784882 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -132.785 Base-Backbone interact. energy: -0.428 local terms energy: -137.889605 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -40.343 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: 23 Temperature: 1.150000 Total energy: -500.534779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.534779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.061403 (E_RNA) where: Base-Base interactions energy: -365.197 where: short stacking energy: -138.460 Base-Backbone interact. energy: -1.137 local terms energy: -136.727300 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -461.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.326847 (E_RNA) where: Base-Base interactions energy: -343.929 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.011 local terms energy: -122.691122 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -489.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.227403 (E_RNA) where: Base-Base interactions energy: -355.672 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.468 local terms energy: -135.086700 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -342.071183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.863633 (E_RNA) where: Base-Base interactions energy: -250.136 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.254 local terms energy: -109.473836 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 17.792 (S_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: 23 Temperature: 1.350000 Total energy: -372.791471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.791471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.117331 (E_RNA) where: Base-Base interactions energy: -266.703 where: short stacking energy: -92.581 Base-Backbone interact. energy: -0.249 local terms energy: -119.553906 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 13.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -569.543202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109990 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.209 local terms energy: -161.559387 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -580.738828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904117 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.806485 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.449028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824396 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.115 local terms energy: -150.836936 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -530.268378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.268378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.011278 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.122 local terms energy: -133.064005 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -504.387518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.387518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.564405 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.321 local terms energy: -140.738727 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -514.695103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.695103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422770 (E_RNA) where: Base-Base interactions energy: -370.064 where: short stacking energy: -134.892 Base-Backbone interact. energy: -1.236 local terms energy: -144.122661 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -43.313 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -508.925476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.925476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260712 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.010 local terms energy: -135.364786 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -456.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.923794 (E_RNA) where: Base-Base interactions energy: -326.310 where: short stacking energy: -121.717 Base-Backbone interact. energy: -0.118 local terms energy: -135.970885 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -392.174740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.174740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.790303 (E_RNA) where: Base-Base interactions energy: -292.316 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.395 local terms energy: -104.079664 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -349.836263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.836263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.899939 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -91.932 Base-Backbone interact. energy: 0.407 local terms energy: -86.603998 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -568.141624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238795 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -155.459 Base-Backbone interact. energy: 0.128 local terms energy: -143.363716 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -48.853 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -578.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433257 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.415 local terms energy: -167.090405 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -547.755411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051626 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.019 local terms energy: -148.923139 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -42.997 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -532.885992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816145 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.098 local terms energy: -146.936141 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -520.273426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.273426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653683 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.083 local terms energy: -155.651929 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -514.417938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.417938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793372 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -143.521 Base-Backbone interact. energy: 1.102 local terms energy: -141.217740 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -512.557118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915522 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.282 local terms energy: -135.447053 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -458.924708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.924708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.975374 (E_RNA) where: Base-Base interactions energy: -330.346 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.960 local terms energy: -133.996299 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -418.562965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.562965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.906566 (E_RNA) where: Base-Base interactions energy: -311.735 where: short stacking energy: -106.679 Base-Backbone interact. energy: 0.133 local terms energy: -110.304165 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -354.001179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.001179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330910 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -93.216 Base-Backbone interact. energy: 0.841 local terms energy: -101.679875 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -583.665762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911500 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.005 local terms energy: -165.202356 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -572.556109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521028 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.120905 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -544.592848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261350 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.081 local terms energy: -140.350713 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -40.217 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -554.947017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280006 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.002 local terms energy: -142.859237 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -45.504 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: 26 Temperature: 1.100000 Total energy: -507.086161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011337 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -139.227 Base-Backbone interact. energy: 2.098 local terms energy: -126.305437 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -519.716434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231730 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.008 local terms energy: -126.385206 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -42.277 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -527.974499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561689 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -149.610 Base-Backbone interact. energy: -1.451 local terms energy: -132.637688 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -41.200 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -449.260776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.260776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.657987 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.114 local terms energy: -124.967389 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -423.675395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.675395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.609223 (E_RNA) where: Base-Base interactions energy: -293.482 where: short stacking energy: -103.503 Base-Backbone interact. energy: 0.135 local terms energy: -137.261552 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 6.934 (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: 26 Temperature: 1.350000 Total energy: -337.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.500793 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -77.428 Base-Backbone interact. energy: 0.221 local terms energy: -103.467278 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -579.497425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737990 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.002 local terms energy: -154.846668 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -572.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751684 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.001 local terms energy: -153.424886 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -47.972 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: 27 Temperature: 1.000000 Total energy: -538.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426572 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.006 local terms energy: -148.174173 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -505.358013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214995 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.284 local terms energy: -136.522483 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 1.857 (S_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: 27 Temperature: 1.100000 Total energy: -540.546001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286268 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.003 local terms energy: -140.802795 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.657 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -521.024289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.398308 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.376 local terms energy: -127.405011 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -502.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.029823 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.684 local terms energy: -131.481459 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -485.718853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009090 (E_RNA) where: Base-Base interactions energy: -356.915 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.003 local terms energy: -131.091065 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.290 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -419.054755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.054755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.500171 (E_RNA) where: Base-Base interactions energy: -309.280 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.685 local terms energy: -115.535014 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -347.055608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.954018 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -87.652 Base-Backbone interact. energy: -1.493 local terms energy: -98.072168 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 16.898 (S_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: -592.774462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160714 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.023 local terms energy: -162.609464 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -574.307067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551143 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.054 local terms energy: -159.534705 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.979 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -533.812217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216225 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.163 local terms energy: -151.835159 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -37.279 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -493.289918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687982 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.435 local terms energy: -132.460114 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 2.398 (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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -532.107871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353489 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.625 local terms energy: -137.700386 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -43.356 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: 28 Temperature: 1.150000 Total energy: -541.660800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.116349 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.051 local terms energy: -150.714791 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -516.789340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.257768 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -137.334 Base-Backbone interact. energy: 0.256 local terms energy: -140.769292 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 1.468 (S_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: 28 Temperature: 1.250000 Total energy: -513.980477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.663187 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.001 local terms energy: -131.961809 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -399.449546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.449546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.412555 (E_RNA) where: Base-Base interactions energy: -293.618 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.628 local terms energy: -112.167427 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 6.963 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -348.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263160 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -92.613 Base-Backbone interact. energy: 0.683 local terms energy: -106.972275 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -583.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361132 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.167991 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -580.990472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323801 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.184255 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -543.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.836753 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.025 local terms energy: -148.723191 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -42.813 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -551.579254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128894 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.487 local terms energy: -148.227197 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.175 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -482.759872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.759872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936319 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -133.378 Base-Backbone interact. energy: 1.053 local terms energy: -132.516035 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -554.596903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.596903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908957 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.047 local terms energy: -150.754020 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.122 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -513.085858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.960625 (E_RNA) where: Base-Base interactions energy: -375.760 where: short stacking energy: -137.292 Base-Backbone interact. energy: 1.208 local terms energy: -139.471919 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -518.596166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.596166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960439 (E_RNA) where: Base-Base interactions energy: -393.388 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.166 local terms energy: -126.269701 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -393.857725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.029684 (E_RNA) where: Base-Base interactions energy: -291.794 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.815 local terms energy: -108.544169 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -341.513080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.223527 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.211 local terms energy: -102.487974 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 17.710 (S_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: 30 Temperature: 0.900000 Total energy: -583.400818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905431 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.123 local terms energy: -175.207858 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -585.065386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291440 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.274068 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -556.622595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234016 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.220 local terms energy: -156.742794 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.866 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -538.922907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376119 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.005 local terms energy: -142.995442 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -548.833674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050677 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.001 local terms energy: -150.541787 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -480.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.278260 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -128.867 Base-Backbone interact. energy: 1.420 local terms energy: -124.048025 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -542.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765031 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.001 local terms energy: -143.149263 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -502.033800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.490038 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.155 local terms energy: -130.692459 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -406.118174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.118174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.136869 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -93.906 Base-Backbone interact. energy: -1.176 local terms energy: -131.680132 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -341.316978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.316978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225436 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.364 local terms energy: -104.141981 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 13.908 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -578.858146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396358 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.123 local terms energy: -163.998549 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -562.365508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924345 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.193 local terms energy: -146.265143 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -587.536163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935147 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.000 local terms energy: -168.425231 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -561.980234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845538 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.311 local terms energy: -153.065485 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -49.356 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -533.444245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.364890 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.068 local terms energy: -158.524393 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -553.706099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038627 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.001 local terms energy: -163.828850 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -51.582 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -478.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.182225 (E_RNA) where: Base-Base interactions energy: -352.955 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.341 local terms energy: -128.885878 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -496.044339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484307 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -141.379 Base-Backbone interact. energy: 2.170 local terms energy: -128.431494 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -379.192501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255254 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.438 local terms energy: -113.918172 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 7.063 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -334.914185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.823349 (E_RNA) where: Base-Base interactions energy: -234.649 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.423 local terms energy: -107.751128 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -588.369514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660658 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.000 local terms energy: -163.345813 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.354 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -560.319915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540180 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.684 local terms energy: -154.847133 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -571.983520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362934 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -152.636014 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -554.734187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112405 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.001 local terms energy: -149.560378 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -558.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141104 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.001 local terms energy: -151.914509 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -534.917132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.517709 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.096 local terms energy: -148.147501 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -41.399 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -499.174362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.052405 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -145.108 Base-Backbone interact. energy: 3.116 local terms energy: -117.281785 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 1.878 (S_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: 32 Temperature: 1.250000 Total energy: -459.090386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.090386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600115 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.702 local terms energy: -135.275325 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -39.199 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -334.323978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771323 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -90.052 Base-Backbone interact. energy: -0.924 local terms energy: -106.952430 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 12.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -378.360099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.360099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.703238 (E_RNA) where: Base-Base interactions energy: -275.884 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.418 local terms energy: -116.400952 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 14.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -576.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061483 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.004 local terms energy: -162.003999 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -584.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667860 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.011 local terms energy: -163.675360 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -557.753742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487498 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -155.048 Base-Backbone interact. energy: 0.504 local terms energy: -152.892464 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -564.109553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.109553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545530 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.049 local terms energy: -162.657404 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -564.723067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234417 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.007 local terms energy: -158.192526 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -524.801541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.801541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421560 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -150.604 Base-Backbone interact. energy: 2.174 local terms energy: -138.329024 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -43.058 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -506.039075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208590 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -139.364 Base-Backbone interact. energy: 0.632 local terms energy: -140.400856 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -486.385348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.045191 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -129.794 Base-Backbone interact. energy: 0.942 local terms energy: -130.170617 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -329.101965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.101965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480909 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.334 local terms energy: -103.609295 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 16.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -366.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.645918 (E_RNA) where: Base-Base interactions energy: -268.954 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.460 local terms energy: -109.506332 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -587.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574011 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.042 local terms energy: -169.926571 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.829173 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.042 local terms energy: -164.793824 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -580.878898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.878898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125838 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.009 local terms energy: -160.100358 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -552.292178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.292178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702740 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.567 local terms energy: -158.212942 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -45.923 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -557.014369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257027 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.001 local terms energy: -140.756719 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -523.321731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829467 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.013 local terms energy: -139.184582 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -519.775048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.775048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.276354 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -136.029 Base-Backbone interact. energy: 2.293 local terms energy: -138.941786 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -454.252592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.252592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605180 (E_RNA) where: Base-Base interactions energy: -331.584 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.585 local terms energy: -127.436788 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 5.353 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -380.560537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.560537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274719 (E_RNA) where: Base-Base interactions energy: -280.536 where: short stacking energy: -109.474 Base-Backbone interact. energy: 0.680 local terms energy: -112.418433 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -348.625399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.927233 (E_RNA) where: Base-Base interactions energy: -258.567 where: short stacking energy: -84.368 Base-Backbone interact. energy: 0.016 local terms energy: -102.375594 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 12.302 (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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -586.803936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.803936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963347 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.000 local terms energy: -169.464725 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.818 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: 35 Temperature: 0.950000 Total energy: -582.441280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910814 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.003 local terms energy: -160.681538 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.782 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -566.181564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327063 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.289 local terms energy: -153.376597 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -541.107005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.107005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673587 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.331 local terms energy: -143.378993 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -546.368637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019557 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.000 local terms energy: -140.595140 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -46.416 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -520.608218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.411453 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -140.076 Base-Backbone interact. energy: 0.966 local terms energy: -146.633400 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -512.453271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.453271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.422860 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.024 local terms energy: -118.428169 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -449.301313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.301313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.674685 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.808 local terms energy: -125.717618 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -373.288231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.489803 (E_RNA) where: Base-Base interactions energy: -281.109 where: short stacking energy: -105.918 Base-Backbone interact. energy: 0.146 local terms energy: -104.526616 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -331.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934038 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -102.972 Base-Backbone interact. energy: -0.456 local terms energy: -92.549244 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.696271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818940 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.000 local terms energy: -167.445769 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -578.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637659 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.001 local terms energy: -153.371541 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -572.739020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226062 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.506020 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -543.804633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983391 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.290 local terms energy: -157.252103 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -44.691 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -548.188387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984759 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.001 local terms energy: -158.387428 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -508.703417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.149466 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -139.569 Base-Backbone interact. energy: 0.286 local terms energy: -128.893424 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -522.537008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370582 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.030 local terms energy: -145.675682 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -456.446206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.446206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741586 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.335 local terms energy: -130.980614 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -386.159084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.159084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.389212 (E_RNA) where: Base-Base interactions energy: -281.205 where: short stacking energy: -115.375 Base-Backbone interact. energy: 0.397 local terms energy: -118.501279 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -351.471217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.471217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.215262 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -98.407 Base-Backbone interact. energy: 3.101 local terms energy: -99.255399 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -588.213227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441923 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -161.829600 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -580.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097344 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.000 local terms energy: -167.432543 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -576.806271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117841 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.001 local terms energy: -164.398715 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -561.334175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494391 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.001 local terms energy: -161.357162 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.631 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -537.540864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946101 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.514 local terms energy: -151.289372 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -44.858 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: 37 Temperature: 1.150000 Total energy: -508.409187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.057176 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.036 local terms energy: -131.737935 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -511.320488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757568 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -139.932 Base-Backbone interact. energy: 0.005 local terms energy: -141.746303 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -41.062 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -452.214502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.214502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653130 (E_RNA) where: Base-Base interactions energy: -336.682 where: short stacking energy: -124.164 Base-Backbone interact. energy: 2.115 local terms energy: -123.761391 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -363.381444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.381444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714408 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.331 local terms energy: -113.098598 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -326.548945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.548945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528337 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -98.036 Base-Backbone interact. energy: 1.695 local terms energy: -94.563059 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 16.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -591.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134582 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.001 local terms energy: -163.028756 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.282468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368811 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.012 local terms energy: -164.645976 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -571.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647424 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.000 local terms energy: -162.274676 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -567.880413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431486 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.239 local terms energy: -165.432674 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.637992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.637992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345292 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.692 local terms energy: -147.512548 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -527.325041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.458307 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.035 local terms energy: -134.285126 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -502.676865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.676865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.791303 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -139.105 Base-Backbone interact. energy: 0.022 local terms energy: -130.854522 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -38.220 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: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -457.382879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.309871 (E_RNA) where: Base-Base interactions energy: -337.194 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.432 local terms energy: -127.684388 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -477.046411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.046411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687642 (E_RNA) where: Base-Base interactions energy: -345.623 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.205 local terms energy: -134.860275 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -335.133269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.133269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.289219 (E_RNA) where: Base-Base interactions energy: -241.537 where: short stacking energy: -83.394 Base-Backbone interact. energy: 1.066 local terms energy: -109.939100 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 15.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -597.717028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381543 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.001 local terms energy: -166.017428 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.413 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -576.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417212 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.441348 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -579.174688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.174688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361668 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.162 local terms energy: -164.217914 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.870 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -571.793056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907104 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.000 local terms energy: -154.624040 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -543.762804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981962 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.860 local terms energy: -147.819522 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -510.543848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.543848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.009972 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.029 local terms energy: -134.416469 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.002 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.359291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.700033 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.315 local terms energy: -130.020001 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -477.557061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.557061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365255 (E_RNA) where: Base-Base interactions energy: -356.807 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.055 local terms energy: -122.503143 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -445.933971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.933971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.641680 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.967 local terms energy: -130.092984 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -322.989999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.989999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.371510 (E_RNA) where: Base-Base interactions energy: -240.928 where: short stacking energy: -83.464 Base-Backbone interact. energy: 3.547 local terms energy: -100.990637 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 15.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -585.976444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195464 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.175 local terms energy: -168.979662 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.966 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: 40 Temperature: 0.950000 Total energy: -577.660974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929176 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.083 local terms energy: -161.349201 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -579.576973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936711 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.043 local terms energy: -160.902945 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -573.606266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930451 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.450 local terms energy: -158.912245 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -528.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851841 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.082 local terms energy: -142.158837 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -503.457470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.457470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.253167 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.005 local terms energy: -130.515005 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -490.963829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.963829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918687 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.234 local terms energy: -130.208454 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 3.955 (S_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: 40 Temperature: 1.250000 Total energy: -506.647813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.117758 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.004 local terms energy: -140.187576 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -452.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.832096 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.731 local terms energy: -131.932272 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -329.557755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.151507 (E_RNA) where: Base-Base interactions energy: -234.123 where: short stacking energy: -83.599 Base-Backbone interact. energy: 0.144 local terms energy: -107.172499 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 11.594 (S_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: 41 Temperature: 0.900000 Total energy: -588.530894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825411 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.011 local terms energy: -165.912631 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.013 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -582.361115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851175 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.042 local terms energy: -165.833691 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -572.854930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321150 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.018 local terms energy: -158.966217 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.431 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -577.391323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591214 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.124 local terms energy: -157.340650 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.241 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -531.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.999041 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.539 local terms energy: -139.162891 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -527.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.549994 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.241 local terms energy: -141.988537 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -48.207 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.995552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.533914 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.331 local terms energy: -132.767459 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -500.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767327 (E_RNA) where: Base-Base interactions energy: -385.197 where: short stacking energy: -140.572 Base-Backbone interact. energy: 2.002 local terms energy: -125.372180 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -428.533439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.533439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.042299 (E_RNA) where: Base-Base interactions energy: -328.261 where: short stacking energy: -122.476 Base-Backbone interact. energy: 1.294 local terms energy: -110.850715 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -348.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.837310 (E_RNA) where: Base-Base interactions energy: -245.343 where: short stacking energy: -95.626 Base-Backbone interact. energy: -0.419 local terms energy: -115.075500 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.258377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.258377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383216 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.003 local terms energy: -162.545168 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -587.832533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880376 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.004 local terms energy: -165.253298 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -570.896184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209844 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.500634 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -566.424185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.524937 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.001 local terms energy: -153.421014 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -534.800505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114547 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.001 local terms energy: -148.991119 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -526.812125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.812125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072105 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.175 local terms energy: -145.772769 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -480.989021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980929 (E_RNA) where: Base-Base interactions energy: -362.044 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.253 local terms energy: -125.987752 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -495.425760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.425760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.260494 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.433 local terms energy: -118.567988 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -438.886833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.886833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.878913 (E_RNA) where: Base-Base interactions energy: -324.997 where: short stacking energy: -123.712 Base-Backbone interact. energy: -0.480 local terms energy: -120.401782 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -366.229525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.965426 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.371 local terms energy: -116.483124 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -587.583995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129246 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.005 local terms energy: -170.130239 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -579.809100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964258 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.003 local terms energy: -158.173326 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -566.914375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405446 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -154.815254 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -555.396744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548379 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.002 local terms energy: -146.580253 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -46.098 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: 43 Temperature: 1.100000 Total energy: -558.890269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.890269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087341 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.005 local terms energy: -163.007636 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.673 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -499.659082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.659082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.476498 (E_RNA) where: Base-Base interactions energy: -367.898 where: short stacking energy: -143.362 Base-Backbone interact. energy: 0.203 local terms energy: -135.033272 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.159678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.308860 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.164 local terms energy: -128.374650 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -447.650960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.650960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.670202 (E_RNA) where: Base-Base interactions energy: -325.761 where: short stacking energy: -121.649 Base-Backbone interact. energy: -1.273 local terms energy: -129.781017 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -474.184538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.642782 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.168 local terms energy: -109.093895 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -329.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.541028 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -89.471 Base-Backbone interact. energy: 2.270 local terms energy: -108.091563 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 13.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -582.424175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.424175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849807 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.004 local terms energy: -165.862529 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -580.702956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780785 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.240 local terms energy: -169.109882 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.497 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -564.056750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499187 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.415 local terms energy: -163.112063 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -568.612916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848539 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -153.604507 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -560.537955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691994 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.042 local terms energy: -155.436002 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -502.235129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221762 (E_RNA) where: Base-Base interactions energy: -374.810 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.180 local terms energy: -129.856894 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -510.512399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350744 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.460 local terms energy: -142.420623 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -447.038346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.850194 (E_RNA) where: Base-Base interactions energy: -321.449 where: short stacking energy: -122.636 Base-Backbone interact. energy: 1.324 local terms energy: -131.725366 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -487.352484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.129839 (E_RNA) where: Base-Base interactions energy: -356.514 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.020 local terms energy: -133.147914 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -329.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.918518 (E_RNA) where: Base-Base interactions energy: -235.037 where: short stacking energy: -81.543 Base-Backbone interact. energy: 3.295 local terms energy: -110.175923 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 12.089 (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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -587.283873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873315 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.006 local terms energy: -165.369201 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.587 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -575.602691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824735 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.003 local terms energy: -166.284677 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -575.828706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386113 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.000 local terms energy: -159.808943 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -566.743974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054603 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.586 local terms energy: -165.413002 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -560.208553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911250 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -159.368 Base-Backbone interact. energy: 0.072 local terms energy: -153.862733 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -527.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500511 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.912 local terms energy: -147.658768 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -481.028346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.028346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336958 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -132.334 Base-Backbone interact. energy: 0.199 local terms energy: -121.926615 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -37.297 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -509.804521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901986 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.004 local terms energy: -136.135552 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -410.274527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.274527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.895765 (E_RNA) where: Base-Base interactions energy: -312.207 where: short stacking energy: -115.197 Base-Backbone interact. energy: 0.786 local terms energy: -110.171161 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -317.877962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615317 (E_RNA) where: Base-Base interactions energy: -264.616 where: short stacking energy: -88.211 Base-Backbone interact. energy: 1.280 local terms energy: -66.279882 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 11.737 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -582.689763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108445 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.001 local terms energy: -167.766178 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -575.249700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331059 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.004 local terms energy: -159.374287 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.921 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -580.291244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510520 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.085 local terms energy: -170.427998 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -566.903792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193430 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -152.048982 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -557.807817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832128 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.126 local terms energy: -147.481408 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -519.560678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077901 (E_RNA) where: Base-Base interactions energy: -375.750 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.486 local terms energy: -143.842040 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.027 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -530.431889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.431889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677839 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.002 local terms energy: -138.957420 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -495.969109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872299 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.316 local terms energy: -136.755123 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.696 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: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -453.314847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.314847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.431524 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -117.821 Base-Backbone interact. energy: -1.339 local terms energy: -121.656019 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.463 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -324.340020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.340020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.891574 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -75.385 Base-Backbone interact. energy: 2.380 local terms energy: -101.358185 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -589.430346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546820 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.000 local terms energy: -165.286338 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.471 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.882158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213512 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.000 local terms energy: -159.420888 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.754 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -567.182639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411005 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.001 local terms energy: -157.358002 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.094 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -569.562901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960221 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.009 local terms energy: -151.127666 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -567.999225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285333 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.041 local terms energy: -156.799137 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -534.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573008 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.597 local terms energy: -137.521972 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -507.388331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.673678 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.133 local terms energy: -124.783666 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -452.747382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.747382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.163575 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.227 local terms energy: -119.933928 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -483.465945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.465945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351695 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -132.928 Base-Backbone interact. energy: 1.692 local terms energy: -122.665823 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -39.503 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -350.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.910252 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -81.603 Base-Backbone interact. energy: 1.622 local terms energy: -104.529367 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -16.134 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -589.052924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.052924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529183 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.000 local terms energy: -161.598493 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -576.323552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.323552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420499 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.454 local terms energy: -160.199778 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -576.858675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242510 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.004 local terms energy: -161.617245 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -577.986632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234271 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.001 local terms energy: -155.509438 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -539.414563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.414563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.474048 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.276 local terms energy: -139.241777 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -556.995394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181284 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.413 local terms energy: -148.614175 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.864 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -517.863950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.335451 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.258 local terms energy: -141.611391 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -466.757179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.918813 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -120.151 Base-Backbone interact. energy: 1.628 local terms energy: -127.771449 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 2.162 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -486.239367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.239367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.268581 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -134.619 Base-Backbone interact. energy: 3.211 local terms energy: -122.493496 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -324.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.005287 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -95.068 Base-Backbone interact. energy: 0.733 local terms energy: -90.310476 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 11.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -578.792727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321687 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.002 local terms energy: -163.374435 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -585.152090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578142 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.005 local terms energy: -162.074825 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -582.204990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389563 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.000 local terms energy: -160.560417 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.776450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.776450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191876 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.000 local terms energy: -152.355813 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -50.057 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -540.334707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846301 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.803 local terms energy: -143.024549 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -44.152 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -554.092283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316980 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.000 local terms energy: -155.573164 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.540 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -540.692229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.692229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960079 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -147.618 Base-Backbone interact. energy: 0.106 local terms energy: -146.406755 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -487.149418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.149418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.446909 (E_RNA) where: Base-Base interactions energy: -356.135 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.013 local terms energy: -133.298853 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -478.452499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.452499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687389 (E_RNA) where: Base-Base interactions energy: -339.065 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.048 local terms energy: -142.574503 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -324.217691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.217691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.977973 (E_RNA) where: Base-Base interactions energy: -239.781 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.889 local terms energy: -89.307379 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -583.205870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372318 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.011 local terms energy: -160.400834 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.394 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.526472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.622903 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -161.480334 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -574.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392552 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -158.614 Base-Backbone interact. energy: 0.510 local terms energy: -167.442235 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.167 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -572.883499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529041 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.006 local terms energy: -160.787995 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -554.526632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668204 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.000 local terms energy: -149.899496 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -535.228168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.393687 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.453 local terms energy: -138.314149 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -538.641462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128741 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.004 local terms energy: -150.472348 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.127 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -499.368289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.368289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.947876 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.595 local terms energy: -141.363051 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -466.988275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.988275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.238643 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -125.305 Base-Backbone interact. energy: 1.706 local terms energy: -127.665888 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -364.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.358217 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.834 local terms energy: -97.359856 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -594.317510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.317510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850952 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.005 local terms energy: -177.049040 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.533 (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: 51 Temperature: 0.950000 Total energy: -580.353416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.353416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.676243 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.969441 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -576.712954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989264 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.002 local terms energy: -160.296793 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.956 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -575.268588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560257 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.012 local terms energy: -163.254794 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.729 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -554.057454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.425214 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.022 local terms energy: -147.970452 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -543.036222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220561 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.017 local terms energy: -144.302705 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -533.349417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.349417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834942 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.252 local terms energy: -144.696462 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -477.375458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.375458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692382 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.354 local terms energy: -113.624937 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -39.377 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -459.031411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.031411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.622170 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -125.937 Base-Backbone interact. energy: 0.417 local terms energy: -120.927496 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -340.637363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.637363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.124475 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -85.390 Base-Backbone interact. energy: 0.282 local terms energy: -90.690403 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -585.396491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589244 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.003 local terms energy: -168.851203 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -574.773122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756120 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.289 local terms energy: -167.912397 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -567.028302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353878 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.789500 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -565.813662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194120 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.000 local terms energy: -154.695827 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -548.347453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773185 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.004 local terms energy: -145.200226 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -544.707907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.707907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581466 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.025 local terms energy: -143.265825 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -49.234 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.531595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.531595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.661811 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.122 local terms energy: -141.649615 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -519.143720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273461 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.048 local terms energy: -148.873617 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -475.435165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438855 (E_RNA) where: Base-Base interactions energy: -339.225 where: short stacking energy: -129.352 Base-Backbone interact. energy: 0.954 local terms energy: -139.167811 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -331.316117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.316117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334285 (E_RNA) where: Base-Base interactions energy: -244.142 where: short stacking energy: -90.118 Base-Backbone interact. energy: 0.101 local terms energy: -95.293811 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -581.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664265 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.009 local terms energy: -156.739672 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -577.771634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241523 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.414 local terms energy: -157.080647 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.941 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -575.467991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900134 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.003 local terms energy: -159.704914 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -46.729 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -569.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003172 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.004 local terms energy: -163.276102 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -560.056858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671156 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.122 local terms energy: -150.485949 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.725 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -550.735995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287191 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.001 local terms energy: -151.332515 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -491.792715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.792715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493863 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.191 local terms energy: -126.554091 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.534 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -517.609960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214049 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.178 local terms energy: -145.794992 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -458.878329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.547916 (E_RNA) where: Base-Base interactions energy: -336.481 where: short stacking energy: -121.557 Base-Backbone interact. energy: -0.393 local terms energy: -126.674536 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -335.277419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.277419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.389146 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -84.961 Base-Backbone interact. energy: 0.424 local terms energy: -105.243863 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -586.057687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482006 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.089909 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -571.230802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300018 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.000 local terms energy: -158.427627 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.184 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -571.009876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295567 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.013 local terms energy: -164.728850 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -577.301487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610967 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.000 local terms energy: -158.699832 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -564.696729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491019 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.178 local terms energy: -161.974615 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -550.241958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183143 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.013 local terms energy: -140.456359 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -523.780865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.780865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.294019 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.846 local terms energy: -135.284367 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -492.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340363 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.463 local terms energy: -129.697786 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -481.155033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379614 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -130.808 Base-Backbone interact. energy: -1.196 local terms energy: -133.189682 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 2.225 (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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -326.062759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.062759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.368537 (E_RNA) where: Base-Base interactions energy: -241.562 where: short stacking energy: -83.582 Base-Backbone interact. energy: 0.507 local terms energy: -96.312818 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -590.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314658 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -164.842636 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -582.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.341253 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.000 local terms energy: -163.297184 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -574.197712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282195 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.166 local terms energy: -155.864850 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -559.821855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.821855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021876 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.124 local terms energy: -163.669522 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -556.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952783 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.002 local terms energy: -159.433560 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -545.664909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.664909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667317 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.002 local terms energy: -156.280843 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -513.166235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.513839 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.410 local terms energy: -124.983167 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -488.450027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.684195 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -132.418 Base-Backbone interact. energy: 4.628 local terms energy: -140.944744 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -505.399994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.399994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.394783 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.127 local terms energy: -139.249120 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -307.833590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.833590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587718 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.173 local terms energy: -98.840930 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -584.191336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305326 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.001 local terms energy: -166.482909 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.114 (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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -581.430111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603824 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -162.766788 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.458 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -570.752765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328965 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.026 local terms energy: -159.184950 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.947 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.485037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748867 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.000 local terms energy: -154.485790 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -563.252440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736802 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.005 local terms energy: -151.692142 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -547.704621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069347 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.002 local terms energy: -152.767424 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -49.743 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -521.905418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492368 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -139.262 Base-Backbone interact. energy: 0.665 local terms energy: -143.010972 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -469.880037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.880037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.452207 (E_RNA) where: Base-Base interactions energy: -351.103 where: short stacking energy: -121.820 Base-Backbone interact. energy: 2.002 local terms energy: -121.351472 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -509.111247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.111247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463506 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.003 local terms energy: -125.675303 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -338.105746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.685494 (E_RNA) where: Base-Base interactions energy: -253.768 where: short stacking energy: -77.448 Base-Backbone interact. energy: 0.381 local terms energy: -98.298594 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -586.361857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620884 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.002 local terms energy: -168.158842 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -580.646061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138893 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -156.450 Base-Backbone interact. energy: 0.283 local terms energy: -172.593515 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.869 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -575.307612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941869 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.266723 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -51.347 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -561.936071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114628 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.002 local terms energy: -156.641857 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.932 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -549.217168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.322125 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.033 local terms energy: -140.353805 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -552.820025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953258 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.003 local terms energy: -146.696668 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -529.269791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.269791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555142 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.893 local terms energy: -140.046307 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -537.357306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686974 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.649 local terms energy: -145.395886 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -469.487217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.652577 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -125.406 Base-Backbone interact. energy: 1.465 local terms energy: -131.983853 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -329.555553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.555553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.907991 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.075 local terms energy: -102.148706 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -591.452218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877565 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.000 local terms energy: -174.294023 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -578.795951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093113 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.043 local terms energy: -159.775736 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.199 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -570.301878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.301878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363417 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.002 local terms energy: -165.064897 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.226 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -564.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060329 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.002 local terms energy: -149.365480 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.281 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: 58 Temperature: 1.100000 Total energy: -554.580607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068144 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.473738 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -556.239458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.578240 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -151.137 Base-Backbone interact. energy: 0.581 local terms energy: -156.363165 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -543.073666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465837 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.006 local terms energy: -141.324907 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -518.635698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.635698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923842 (E_RNA) where: Base-Base interactions energy: -378.904 where: short stacking energy: -140.914 Base-Backbone interact. energy: 0.301 local terms energy: -140.320917 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -459.609759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.223060 (E_RNA) where: Base-Base interactions energy: -338.120 where: short stacking energy: -123.692 Base-Backbone interact. energy: -1.357 local terms energy: -123.745798 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -326.632915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.632915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.868999 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.762 local terms energy: -79.585748 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 10.236 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -587.530075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629209 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.000 local terms energy: -163.753952 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.114 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: 59 Temperature: 0.950000 Total energy: -574.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732556 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.157 local terms energy: -158.400708 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.687 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -575.355836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142428 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.014 local terms energy: -164.824375 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.116 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -567.576045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819866 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.009 local terms energy: -154.460358 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -571.404537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597715 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.397 local terms energy: -159.194261 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -548.516223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125891 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.016 local terms energy: -138.079961 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -533.924295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479276 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.011 local terms energy: -155.169605 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -518.527813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.057619 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.330 local terms energy: -130.846557 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -43.375 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -476.574873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938786 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -116.770 Base-Backbone interact. energy: 4.835 local terms energy: -131.410222 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -362.026334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118657 (E_RNA) where: Base-Base interactions energy: -271.634 where: short stacking energy: -95.075 Base-Backbone interact. energy: 2.761 local terms energy: -100.246080 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -577.318721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361456 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.002 local terms energy: -160.834703 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.336 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -581.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214260 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.003 local terms energy: -165.462567 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -567.727635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.727635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.133255 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.008 local terms energy: -157.379864 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -566.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638622 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.007 local terms energy: -159.039955 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.767 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.390657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733988 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.036 local terms energy: -150.760845 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -556.476885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515025 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -152.431 Base-Backbone interact. energy: 0.012 local terms energy: -151.391402 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -509.347077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.347077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842135 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.616 local terms energy: -131.091090 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -539.219863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.219863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807491 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.002 local terms energy: -139.345401 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -48.312 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: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -472.077942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.077942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125293 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -121.838 Base-Backbone interact. energy: 3.182 local terms energy: -136.110753 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -375.228714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.228714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.669957 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -93.616 Base-Backbone interact. energy: 2.456 local terms energy: -93.969181 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 8.441 (S_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: 61 Temperature: 0.900000 Total energy: -575.529301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602446 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.000 local terms energy: -156.787720 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -577.476293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096378 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.001 local terms energy: -165.865037 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.883 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.404499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212983 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.001 local terms energy: -164.814418 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -551.734720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916435 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.022 local terms energy: -144.644057 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -48.770 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -554.269129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459315 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.008 local terms energy: -151.221565 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.083 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: 61 Temperature: 1.150000 Total energy: -539.009692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.009692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325147 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.006 local terms energy: -142.184010 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.402882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095777 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -148.582 Base-Backbone interact. energy: -1.147 local terms energy: -135.766595 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -537.761618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277203 (E_RNA) where: Base-Base interactions energy: -386.460 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.000 local terms energy: -151.816581 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -469.607108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.427910 (E_RNA) where: Base-Base interactions energy: -348.625 where: short stacking energy: -129.928 Base-Backbone interact. energy: 2.480 local terms energy: -125.283232 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -335.458747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.458747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.076271 (E_RNA) where: Base-Base interactions energy: -248.612 where: short stacking energy: -87.366 Base-Backbone interact. energy: 0.050 local terms energy: -96.514834 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -584.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943015 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -161.127047 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -570.507407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.507407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980992 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -157.804 Base-Backbone interact. energy: 0.186 local terms energy: -155.619755 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.460 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -560.946644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.946644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288282 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.609 local terms energy: -148.667890 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -565.750505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704068 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.003 local terms energy: -154.611469 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -559.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700043 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.006 local terms energy: -153.217470 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -554.796593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039714 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.583 local terms energy: -150.443920 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -545.577295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.577295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.825234 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.043 local terms energy: -139.115393 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -513.505288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.260642 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.197 local terms energy: -133.715226 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -470.889352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.608198 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -117.861 Base-Backbone interact. energy: 0.197 local terms energy: -136.070706 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -334.073224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.073224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.532406 (E_RNA) where: Base-Base interactions energy: -237.882 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.510 local terms energy: -107.140406 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -580.768591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027334 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.000 local terms energy: -154.271462 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -572.623378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644008 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.002 local terms energy: -153.483975 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.773 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -574.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423310 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.046 local terms energy: -162.394578 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -559.338174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683656 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.001 local terms energy: -153.786692 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541827 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.006 local terms energy: -154.676297 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.867 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -547.464139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460542 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.006 local terms energy: -140.920740 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.681 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -552.053923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278342 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.001 local terms energy: -150.450659 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.890 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -526.006498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.006498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231609 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.875 local terms energy: -137.116042 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -479.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.182767 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.747 local terms energy: -126.651566 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -354.608555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.608555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.728438 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -85.108 Base-Backbone interact. energy: -0.162 local terms energy: -100.747319 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -587.223761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594453 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.159 local terms energy: -164.921016 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -573.826041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.025243 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.156 local terms energy: -164.582297 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -564.264958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603327 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.007 local terms energy: -151.233290 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.338 (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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -571.743177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977692 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.000 local terms energy: -166.337936 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -549.124574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454532 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.002 local terms energy: -140.336279 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -533.761065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.761065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394138 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.005 local terms energy: -142.118472 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -538.143588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.143588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.774482 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -144.850 Base-Backbone interact. energy: 0.155 local terms energy: -156.188932 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -527.766688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.766688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060858 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.006 local terms energy: -134.966791 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -448.846835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.846835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.198851 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -107.501 Base-Backbone interact. energy: -1.314 local terms energy: -120.173873 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -306.883782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.883782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.601828 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -73.126 Base-Backbone interact. energy: 0.119 local terms energy: -81.638025 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -586.675338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308308 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -169.062806 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -579.638238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272172 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.000 local terms energy: -161.487612 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.326 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -578.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132054 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.000 local terms energy: -162.691791 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -555.501077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.501077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829973 (E_RNA) where: Base-Base interactions energy: -395.131 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.697723 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -555.822625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976866 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.043 local terms energy: -149.928546 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -550.710944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885926 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.001 local terms energy: -153.914988 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -536.792195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.792195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004287 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.173 local terms energy: -147.773729 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -44.575 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -534.154557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851525 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.001 local terms energy: -141.974902 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.021 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -455.765240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.765240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447212 (E_RNA) where: Base-Base interactions energy: -338.081 where: short stacking energy: -127.137 Base-Backbone interact. energy: 0.383 local terms energy: -120.749180 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -338.538340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.782379 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -88.356 Base-Backbone interact. energy: 0.206 local terms energy: -103.432607 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -580.328718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493356 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.007 local terms energy: -157.827312 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -580.175589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443414 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.007 local terms energy: -166.898695 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -573.033730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346573 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.243 local terms energy: -157.743616 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.793 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -554.034543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389515 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.006 local terms energy: -149.861760 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -559.209310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384934 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.001 local terms energy: -153.338585 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.386 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -537.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409244 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.007 local terms energy: -139.981446 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -542.457047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.457047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032624 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.003 local terms energy: -153.117010 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -517.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.911257 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.574 local terms energy: -126.438888 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -43.370 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -458.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141082 (E_RNA) where: Base-Base interactions energy: -317.572 where: short stacking energy: -115.130 Base-Backbone interact. energy: 3.260 local terms energy: -145.829053 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -374.247004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.247004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.702441 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -93.436 Base-Backbone interact. energy: 8.257 local terms energy: -105.923609 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -583.288414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611524 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.041 local terms energy: -162.844161 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -588.864593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089149 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.041 local terms energy: -170.706007 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -578.389876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498513 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.041 local terms energy: -158.458544 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -559.714223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085650 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.001 local terms energy: -154.966716 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -556.715907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384965 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.007 local terms energy: -157.601937 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.471 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -550.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.856415 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.004 local terms energy: -146.105701 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -539.572276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393328 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.001 local terms energy: -140.754907 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -516.088939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152271 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.339 local terms energy: -133.780209 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -453.043137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.043137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.168389 (E_RNA) where: Base-Base interactions energy: -335.810 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.349 local terms energy: -118.009544 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -35.620 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -372.853696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.853696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.134787 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -86.535 Base-Backbone interact. energy: -1.663 local terms energy: -110.307753 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 10.281 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -591.074394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224737 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.000 local terms energy: -162.799975 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -579.631951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933514 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.239 local terms energy: -163.172833 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -583.051478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.051478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440534 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.002 local terms energy: -160.829231 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -550.459379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212619 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.010 local terms energy: -146.232482 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -537.657682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.657682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.948088 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.042 local terms energy: -130.745815 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.668 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: 68 Temperature: 1.150000 Total energy: -549.588971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.141121 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.041 local terms energy: -147.892080 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.953 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -523.331928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.331928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432656 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.955 local terms energy: -142.490509 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -530.607679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190262 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.001 local terms energy: -131.708424 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.765 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -474.439993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.439993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.397560 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.420 local terms energy: -124.876730 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 1.958 (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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -365.658058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.174987 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -96.066 Base-Backbone interact. energy: 1.786 local terms energy: -99.170134 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 6.517 (S_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: 69 Temperature: 0.900000 Total energy: -586.347226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632958 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -168.317429 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -588.799416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207686 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.009 local terms energy: -168.964073 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -572.900291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006171 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.001 local terms energy: -154.891877 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -547.598932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.598932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199291 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.003 local terms energy: -152.906660 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -561.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566166 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.003 local terms energy: -155.584396 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -556.695113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440754 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.002 local terms energy: -150.530367 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -516.232872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562456 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.750 local terms energy: -137.996567 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -533.419297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.419297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.617943 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.043 local terms energy: -138.940947 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 1.199 (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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -464.335266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.869655 (E_RNA) where: Base-Base interactions energy: -342.731 where: short stacking energy: -121.069 Base-Backbone interact. energy: 0.453 local terms energy: -122.591443 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -34.603 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -385.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.558469 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -99.333 Base-Backbone interact. energy: 6.137 local terms energy: -102.613800 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 5.624 (S_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: 70 Temperature: 0.900000 Total energy: -581.296555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804550 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.042 local terms energy: -163.199545 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -575.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034018 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.042 local terms energy: -168.352524 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -567.038406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762078 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.002 local terms energy: -159.200805 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -567.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227989 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.055 local terms energy: -155.592137 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.665 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -553.504963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692459 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -149.328 Base-Backbone interact. energy: 1.280 local terms energy: -153.158641 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -547.634400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936044 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.028 local terms energy: -148.942000 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -538.954164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.245215 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.003 local terms energy: -140.294173 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.318710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.263353 (E_RNA) where: Base-Base interactions energy: -354.347 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.051 local terms energy: -142.600415 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -382.630616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.630616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.306199 (E_RNA) where: Base-Base interactions energy: -288.955 where: short stacking energy: -97.527 Base-Backbone interact. energy: 1.755 local terms energy: -101.106120 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -444.168323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.223569 (E_RNA) where: Base-Base interactions energy: -323.415 where: short stacking energy: -114.711 Base-Backbone interact. energy: 3.375 local terms energy: -129.184157 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -585.828570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136453 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -166.247787 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -581.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761490 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.010 local terms energy: -160.895294 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.949 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -572.204862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801186 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.540 local terms energy: -169.898806 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.460 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -568.524046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720134 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.002 local terms energy: -145.021581 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -549.270406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702057 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.045 local terms energy: -148.792575 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -553.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028849 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.156 local terms energy: -147.909756 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -545.091330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616283 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.001 local terms energy: -141.401302 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -495.229887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.229887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.079484 (E_RNA) where: Base-Base interactions energy: -362.750 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.084 local terms energy: -133.245409 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -41.612 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -391.495709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.495709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580214 (E_RNA) where: Base-Base interactions energy: -296.672 where: short stacking energy: -99.411 Base-Backbone interact. energy: 0.161 local terms energy: -99.068838 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -420.439392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.439392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.245727 (E_RNA) where: Base-Base interactions energy: -304.829 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.551 local terms energy: -122.865448 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 7.806 (S_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: 72 Temperature: 0.900000 Total energy: -587.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535697 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.860586 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -581.596919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135684 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.002 local terms energy: -161.302192 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.539 (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: 72 Temperature: 1.000000 Total energy: -576.375940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613746 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.030 local terms energy: -168.309863 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -51.356 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.021185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420079 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -155.725 Base-Backbone interact. energy: 0.320 local terms energy: -155.232535 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.771 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -561.133554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.576669 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.004 local terms energy: -149.602973 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -569.146365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203861 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.004 local terms energy: -158.298412 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -555.861444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747051 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.010 local terms energy: -147.331001 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.040 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -501.826942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974718 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.689 local terms energy: -127.390667 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -45.611 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -449.781267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.781267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.788590 (E_RNA) where: Base-Base interactions energy: -326.883 where: short stacking energy: -113.994 Base-Backbone interact. energy: 1.214 local terms energy: -126.119665 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 2.007 (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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -388.553497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.553497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.314584 (E_RNA) where: Base-Base interactions energy: -298.166 where: short stacking energy: -101.513 Base-Backbone interact. energy: 0.768 local terms energy: -97.915801 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -589.439041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602051 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.235542 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -576.795536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109175 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.003 local terms energy: -156.273097 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -577.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517667 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.000 local terms energy: -165.235490 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -567.464462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699568 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.006 local terms energy: -152.191027 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -546.692429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.692429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063430 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.159 local terms energy: -145.482730 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -544.361884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.361884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801330 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.002 local terms energy: -143.696053 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -545.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359099 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.007 local terms energy: -147.247662 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.068 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -468.841889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.616084 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -116.133 Base-Backbone interact. energy: 2.237 local terms energy: -135.633988 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.774 (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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -501.668404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399417 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.082 local terms energy: -125.123972 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -400.908439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.857803 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -110.073 Base-Backbone interact. energy: 2.378 local terms energy: -96.854142 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 8.949 (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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -585.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734580 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.002 local terms energy: -160.268498 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -587.550577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708841 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.000 local terms energy: -161.173702 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -580.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669892 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.003 local terms energy: -167.509352 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -567.860877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043585 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.001 local terms energy: -153.548875 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -551.633036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.121094 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.046 local terms energy: -145.742770 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -536.831278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.831278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559913 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.011 local terms energy: -141.504725 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -543.260165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.260165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662208 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.004 local terms energy: -142.079061 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.505 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -488.009347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.009347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173545 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.209 local terms energy: -126.995872 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -492.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646751 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.020 local terms energy: -129.882323 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -386.781233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960092 (E_RNA) where: Base-Base interactions energy: -281.853 where: short stacking energy: -98.014 Base-Backbone interact. energy: 1.026 local terms energy: -112.133139 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -584.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095435 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.000 local terms energy: -163.905340 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -586.077015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343683 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -168.956443 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -571.235522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759650 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.000 local terms energy: -160.615650 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.969 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -558.441356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951520 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.450 local terms energy: -153.916225 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -559.246091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770938 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.005 local terms energy: -144.460476 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -544.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752716 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.047 local terms energy: -139.672642 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.059 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -544.409006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.573427 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.003 local terms energy: -146.105268 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -487.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.821166 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -127.809 Base-Backbone interact. energy: -0.005 local terms energy: -134.412672 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -498.211834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.211834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.567871 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.172 local terms energy: -139.872739 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -358.115718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.115718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.808542 (E_RNA) where: Base-Base interactions energy: -279.257 where: short stacking energy: -88.406 Base-Backbone interact. energy: 2.741 local terms energy: -85.292925 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 3.693 (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: 76 Temperature: 0.900000 Total energy: -585.895719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022946 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.001 local terms energy: -165.156280 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.911 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -578.994029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179248 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.033078 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -573.113606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519846 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.007 local terms energy: -165.616786 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -550.345382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575094 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.007 local terms energy: -148.933962 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -559.302882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596323 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.280 local terms energy: -152.323811 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -545.760889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.760889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013805 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.031 local terms energy: -146.024783 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -47.351 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -545.719546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984072 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.420868 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -49.043 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -457.681050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.681050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305012 (E_RNA) where: Base-Base interactions energy: -332.983 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.622 local terms energy: -127.699789 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -524.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259492 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -141.656 Base-Backbone interact. energy: 0.158 local terms energy: -133.233440 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.213 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -384.216996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.216996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.848298 (E_RNA) where: Base-Base interactions energy: -293.078 where: short stacking energy: -95.318 Base-Backbone interact. energy: 2.381 local terms energy: -101.150928 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -587.049764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306987 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.575 local terms energy: -167.206991 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -572.843697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.258921 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.992757 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -577.506585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393619 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.004 local terms energy: -162.215665 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -555.534274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.105793 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.009 local terms energy: -151.879850 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -554.779550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053801 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.003 local terms energy: -146.713810 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -51.100 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -540.887457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.038161 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.001 local terms energy: -149.399963 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -537.158389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.158389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.650552 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.005 local terms energy: -130.735837 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -47.295 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -510.623826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.623826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.619430 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.045 local terms energy: -136.860062 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -48.628 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -459.214195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.214195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.182840 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.044 local terms energy: -133.949764 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -368.495847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.178523 (E_RNA) where: Base-Base interactions energy: -275.833 where: short stacking energy: -98.382 Base-Backbone interact. energy: 2.675 local terms energy: -103.020696 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -582.453120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597301 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.001 local terms energy: -163.044523 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -583.767412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948438 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -164.098393 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.028706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820195 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.011 local terms energy: -154.104137 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.058 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -559.545053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057516 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.259 local terms energy: -153.845531 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -552.059065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350317 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.003 local terms energy: -148.074325 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -551.233320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723897 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.110 local terms energy: -156.456427 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.365 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -549.328433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789115 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.240 local terms energy: -148.693042 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -529.413001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059246 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.099 local terms energy: -144.849683 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -432.591132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.591132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.685882 (E_RNA) where: Base-Base interactions energy: -332.404 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.834 local terms energy: -101.448416 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -346.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464058 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -97.305 Base-Backbone interact. energy: 0.192 local terms energy: -97.217613 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 10.275 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -587.849016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260564 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.002 local terms energy: -161.454232 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -581.067499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156111 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.537854 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -585.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227981 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.003 local terms energy: -168.030248 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -562.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300437 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.003 local terms energy: -155.201112 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -556.376203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743124 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.177 local terms energy: -153.990711 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.943 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: 79 Temperature: 1.150000 Total energy: -555.552896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303247 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -157.985 Base-Backbone interact. energy: 0.480 local terms energy: -148.645695 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -544.675626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.416673 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.001 local terms energy: -142.784224 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -458.496724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.496724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.396993 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.128 local terms energy: -128.526192 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -32.066 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -516.683789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304036 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.025 local terms energy: -137.260305 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -387.474598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.474598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.115994 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -99.179 Base-Backbone interact. energy: 3.796 local terms energy: -91.107115 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -585.155427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307705 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.618374 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -577.404879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862893 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.240184 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.327 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -574.009868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156020 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.001 local terms energy: -157.426112 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.773 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -577.428861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730062 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.078 local terms energy: -157.380075 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -553.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272229 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.297 local terms energy: -152.253441 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -556.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.509907 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.019 local terms energy: -156.281238 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -535.692344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.692344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403573 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.915 local terms energy: -148.302810 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.292 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -482.270687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.597641 (E_RNA) where: Base-Base interactions energy: -345.771 where: short stacking energy: -123.158 Base-Backbone interact. energy: 0.097 local terms energy: -137.924356 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.327 (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: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -512.059884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.059884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988696 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.002 local terms energy: -126.291992 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -381.133842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.133842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.510503 (E_RNA) where: Base-Base interactions energy: -283.793 where: short stacking energy: -93.374 Base-Backbone interact. energy: 0.877 local terms energy: -107.594792 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 9.377 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -597.312207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554128 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.041 local terms energy: -172.771319 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -583.655641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706602 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.291 local terms energy: -162.403695 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -568.458738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.458738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666494 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.001 local terms energy: -151.186341 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -570.226218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555388 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.030 local terms energy: -158.220918 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -555.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073064 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.000 local terms energy: -141.528698 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -542.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130395 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -142.910 Base-Backbone interact. energy: -0.357 local terms energy: -154.707807 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.716 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -532.092514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.306883 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.592 local terms energy: -143.349071 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -525.785374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.263573 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.004 local terms energy: -143.932729 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -45.722 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -465.393189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.393189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.228081 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.519 local terms energy: -118.810899 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.194 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -403.627221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.627221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515061 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.987 local terms energy: -108.713295 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -587.115399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625728 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.022 local terms energy: -171.895562 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -579.747532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992402 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.002 local terms energy: -166.843817 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -51.938 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -573.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560481 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.006 local terms energy: -157.476775 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -569.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424344 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.000 local terms energy: -157.648826 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.295 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -558.079346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.270639 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.002 local terms energy: -148.516916 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -553.242748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058148 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.002 local terms energy: -153.776998 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -539.341807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944760 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.001 local terms energy: -137.501862 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.589 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -528.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859834 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -143.334 Base-Backbone interact. energy: 0.416 local terms energy: -134.348897 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -430.835566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.835566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.303911 (E_RNA) where: Base-Base interactions energy: -322.284 where: short stacking energy: -110.316 Base-Backbone interact. energy: 0.511 local terms energy: -111.531192 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -458.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755750 (E_RNA) where: Base-Base interactions energy: -339.626 where: short stacking energy: -129.666 Base-Backbone interact. energy: -1.236 local terms energy: -118.893687 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.663 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -589.505913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485428 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.004 local terms energy: -170.246491 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -578.528612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.611857 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.022 local terms energy: -158.079734 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -575.459845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132872 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.283654 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -581.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549538 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.003 local terms energy: -169.097659 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -557.144850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903842 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.005 local terms energy: -150.830833 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -553.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816739 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.022 local terms energy: -144.854867 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -546.302295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839131 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.001 local terms energy: -147.107079 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -526.117482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.117482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.326432 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.004 local terms energy: -133.373272 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.657 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -399.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.950809 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -92.081 Base-Backbone interact. energy: -1.262 local terms energy: -119.489003 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -472.933785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264842 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.181 local terms energy: -144.216302 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 3.331 (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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -587.178073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534658 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.001 local terms energy: -162.779753 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -51.700 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -585.723052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030919 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.001 local terms energy: -172.016724 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -578.314189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591416 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -158.604 Base-Backbone interact. energy: 0.163 local terms energy: -164.995758 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -52.472 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -568.140431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620714 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.002 local terms energy: -158.487783 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -559.974072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062012 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.008 local terms energy: -146.860838 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -541.349768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830512 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.082 local terms energy: -142.914302 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -539.931632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.931632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434853 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.002 local terms energy: -140.305177 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -547.376733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808150 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.006 local terms energy: -148.578928 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -464.605355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.434366 (E_RNA) where: Base-Base interactions energy: -343.253 where: short stacking energy: -118.627 Base-Backbone interact. energy: 5.071 local terms energy: -127.252958 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -37.530 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -373.454830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.454830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.627851 (E_RNA) where: Base-Base interactions energy: -282.985 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.463 local terms energy: -94.180670 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -582.326518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569152 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.156 local terms energy: -172.069698 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -578.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551618 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.001 local terms energy: -161.364591 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -571.942669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105175 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.002 local terms energy: -163.540644 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -567.082110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228388 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.045 local terms energy: -150.993740 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -559.250061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702025 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -152.220 Base-Backbone interact. energy: 0.001 local terms energy: -166.859044 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -558.390159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523485 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.001 local terms energy: -151.323330 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -537.035692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.429347 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.051 local terms energy: -142.036018 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -535.054710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.054710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.524246 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.130 local terms energy: -147.620664 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -466.345337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.345337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039058 (E_RNA) where: Base-Base interactions energy: -344.503 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.690 local terms energy: -123.846566 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.694 (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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -367.424193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.424193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.207098 (E_RNA) where: Base-Base interactions energy: -273.579 where: short stacking energy: -95.119 Base-Backbone interact. energy: -1.950 local terms energy: -103.678054 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 11.783 (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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -583.327909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.327909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.613476 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.015 local terms energy: -168.245927 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -579.606527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839045 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.102553 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -577.551340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599846 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.024 local terms energy: -161.210673 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -566.869789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268662 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.002 local terms energy: -146.867246 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.543 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -551.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769691 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.042 local terms energy: -139.999473 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -558.432604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861517 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.122 local terms energy: -153.993402 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.585 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -544.547531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760613 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.005 local terms energy: -150.401262 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -541.972696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718762 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.412 local terms energy: -145.671930 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -496.865572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459014 (E_RNA) where: Base-Base interactions energy: -358.965 where: short stacking energy: -132.846 Base-Backbone interact. energy: -1.514 local terms energy: -137.979855 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -383.461788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.114052 (E_RNA) where: Base-Base interactions energy: -285.990 where: short stacking energy: -92.368 Base-Backbone interact. energy: 0.263 local terms energy: -100.386808 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -589.535478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681128 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.001 local terms energy: -166.746878 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -582.084208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427350 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.003 local terms energy: -161.875559 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -575.705219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517352 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.000 local terms energy: -162.165563 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -551.017693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579382 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.579 local terms energy: -150.561532 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.227 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -564.720345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546178 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.435 local terms energy: -163.237470 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -538.887983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.563403 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.054 local terms energy: -148.123390 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -545.272311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010899 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -146.515 Base-Backbone interact. energy: -0.001 local terms energy: -154.033441 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -537.091237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730304 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.004 local terms energy: -131.477962 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.906 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -483.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125593 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -127.212 Base-Backbone interact. energy: 0.127 local terms energy: -116.313592 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.645 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -372.991852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.860021 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -96.439 Base-Backbone interact. energy: 7.152 local terms energy: -103.976471 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -587.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587866 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.000 local terms energy: -168.288134 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -578.907564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048198 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.003 local terms energy: -155.529147 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -47.655 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: 88 Temperature: 1.000000 Total energy: -574.261712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821832 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.400 local terms energy: -163.512247 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -561.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446550 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.405 local terms energy: -148.972290 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -559.759033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492370 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.301 local terms energy: -148.180595 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -47.682 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -541.288083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133194 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.001 local terms energy: -145.319079 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -546.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122226 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.127 local terms energy: -138.953479 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -538.560620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143401 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.001 local terms energy: -144.665508 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.596 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -491.382835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.382835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.829165 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.062 local terms energy: -129.829535 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -416.581490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.581490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243751 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.666 local terms energy: -108.391018 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -588.226320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258500 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.000 local terms energy: -160.892491 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -579.104737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.527150 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.002 local terms energy: -167.383828 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -52.350 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -574.790692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.790692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929330 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.005 local terms energy: -161.497082 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.534 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: 89 Temperature: 1.050000 Total energy: -564.807198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063038 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.004 local terms energy: -158.714486 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -555.281456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.281456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522805 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.004 local terms energy: -149.953915 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -542.699849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.699849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536871 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.003 local terms energy: -144.760014 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.412 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -538.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625448 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.008 local terms energy: -141.149469 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -487.380198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.380198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164847 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.359 local terms energy: -123.633435 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -38.699 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -529.126859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396399 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.004 local terms energy: -147.039796 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -383.353968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.353968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.339149 (E_RNA) where: Base-Base interactions energy: -282.586 where: short stacking energy: -101.187 Base-Backbone interact. energy: 7.029 local terms energy: -113.782217 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.719001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792960 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -168.758389 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.377 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -582.648665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995015 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.001 local terms energy: -163.772570 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.518600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.518600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813230 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.002 local terms energy: -154.861086 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -566.992643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406454 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.004 local terms energy: -155.889428 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -553.745121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833232 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -151.555 Base-Backbone interact. energy: 0.546 local terms energy: -144.595971 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -547.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518722 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.171 local terms energy: -149.091387 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -531.690431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.690431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.282358 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.004 local terms energy: -142.760838 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.184 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -471.292990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.929885 (E_RNA) where: Base-Base interactions energy: -350.193 where: short stacking energy: -126.676 Base-Backbone interact. energy: 1.240 local terms energy: -124.976119 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 2.637 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -538.952831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.952831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363998 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.003 local terms energy: -142.052863 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -411.594886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.594886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710001 (E_RNA) where: Base-Base interactions energy: -301.347 where: short stacking energy: -100.469 Base-Backbone interact. energy: 3.912 local terms energy: -117.275186 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -25.260 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -581.049513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408891 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.041 local terms energy: -164.660690 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.306 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -578.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057170 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.001 local terms energy: -165.302090 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -561.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247788 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.004 local terms energy: -150.795841 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -566.719442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104273 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.692506 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -541.778631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326429 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.184 local terms energy: -143.434512 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -44.758 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -554.796453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082427 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.006 local terms energy: -142.382752 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -530.309955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.309955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677947 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.004 local terms energy: -141.674682 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.695 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -540.052903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428013 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.008 local terms energy: -140.862626 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -472.569190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.569190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386591 (E_RNA) where: Base-Base interactions energy: -348.698 where: short stacking energy: -119.463 Base-Backbone interact. energy: -1.076 local terms energy: -123.613215 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -393.789668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.789668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.044312 (E_RNA) where: Base-Base interactions energy: -282.946 where: short stacking energy: -109.019 Base-Backbone interact. energy: -1.107 local terms energy: -119.991149 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -582.921330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091719 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.002 local terms energy: -167.112561 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -586.372723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953697 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -168.526849 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.863 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -573.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054557 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.168 local terms energy: -157.099658 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.809 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -557.060901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601711 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.007 local terms energy: -170.612326 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 3.541 (S_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: -563.104048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204814 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.001 local terms energy: -148.596600 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -565.177890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233850 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.002 local terms energy: -149.584711 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -536.949518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594815 (E_RNA) where: Base-Base interactions energy: -394.711 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.001 local terms energy: -142.882051 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -540.538402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.136655 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.591 local terms energy: -142.958098 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -470.219954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911151 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.763 local terms energy: -118.373206 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.766 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -412.566690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.566690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.956734 (E_RNA) where: Base-Base interactions energy: -306.289 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.146 local terms energy: -112.521915 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 6.390 (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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -590.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869492 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -173.909615 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.281 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: 93 Temperature: 0.950000 Total energy: -576.895545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007711 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.001 local terms energy: -156.335763 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -582.779942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871486 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.122 local terms energy: -171.583165 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -572.999615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515653 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.283 local terms energy: -155.410172 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -556.283191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715167 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.002 local terms energy: -153.398870 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.394 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -545.641507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653506 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -146.658 Base-Backbone interact. energy: 1.037 local terms energy: -153.883856 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -549.529737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810846 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.239 local terms energy: -145.735273 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -536.579944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779717 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.167 local terms energy: -140.338106 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -472.655157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.655157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.550407 (E_RNA) where: Base-Base interactions energy: -349.138 where: short stacking energy: -120.454 Base-Backbone interact. energy: -1.131 local terms energy: -126.281330 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -385.413421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.884561 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -90.850 Base-Backbone interact. energy: 1.315 local terms energy: -112.895228 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -583.557958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838565 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.891823 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -582.234359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614715 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.122 local terms energy: -163.301371 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -561.873273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032104 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.008 local terms energy: -150.677104 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -559.823323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232097 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.239 local terms energy: -149.506110 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.026 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -552.103046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330784 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -143.085356 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -546.299685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690342 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.012 local terms energy: -148.786717 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -538.342392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.280208 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.001 local terms energy: -140.489747 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -530.363109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240748 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.003 local terms energy: -141.255653 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.878 (S_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: 94 Temperature: 1.300000 Total energy: -478.247736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.272375 (E_RNA) where: Base-Base interactions energy: -359.174 where: short stacking energy: -130.360 Base-Backbone interact. energy: -0.729 local terms energy: -119.369601 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -399.622152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.622152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.726455 (E_RNA) where: Base-Base interactions energy: -286.394 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.424 local terms energy: -114.907805 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -586.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731157 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.005 local terms energy: -166.298222 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.521 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: 95 Temperature: 0.950000 Total energy: -570.439122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596300 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.008 local terms energy: -156.392647 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.654 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -571.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244757 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.315 local terms energy: -154.758477 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.091 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -568.099611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583680 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.000 local terms energy: -157.794253 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.816 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -553.222477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.222477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623414 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.005 local terms energy: -150.803585 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -550.822392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959412 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.006 local terms energy: -151.881087 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -527.429330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.429330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.142654 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.001 local terms energy: -137.309371 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 4.713 (S_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: 95 Temperature: 1.250000 Total energy: -525.973158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355797 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.033 local terms energy: -138.561893 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -482.747046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.747046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563514 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -129.115 Base-Backbone interact. energy: 2.954 local terms energy: -136.910430 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -393.601908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.601908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.407955 (E_RNA) where: Base-Base interactions energy: -299.669 where: short stacking energy: -108.948 Base-Backbone interact. energy: 3.540 local terms energy: -106.278797 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 8.806 (S_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: 96 Temperature: 0.900000 Total energy: -585.734213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381214 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.239 local terms energy: -169.215959 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -51.137 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -578.999963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280432 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.003 local terms energy: -168.490009 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -50.742 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -568.072281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494413 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.813 local terms energy: -162.834170 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -554.946920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249998 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.002 local terms energy: -157.178007 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -554.481107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109521 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.166 local terms energy: -153.377936 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.574 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -555.294682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867059 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.016 local terms energy: -152.279689 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -521.154244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.765262 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.001 local terms energy: -131.091413 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -529.482361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315805 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.003 local terms energy: -132.803610 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -482.110068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.566833 (E_RNA) where: Base-Base interactions energy: -357.610 where: short stacking energy: -128.614 Base-Backbone interact. energy: 0.542 local terms energy: -127.497957 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -416.309908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.309908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.061011 (E_RNA) where: Base-Base interactions energy: -302.509 where: short stacking energy: -99.351 Base-Backbone interact. energy: -2.418 local terms energy: -116.134221 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -581.261868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516980 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.000 local terms energy: -165.591257 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -579.735000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817537 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.042 local terms energy: -164.321757 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.820 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -571.345132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746598 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.158 local terms energy: -162.918520 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -565.958636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286620 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.000 local terms energy: -147.528743 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -548.971420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514780 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.293 local terms energy: -146.542568 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -544.802656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945351 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.005 local terms energy: -141.520247 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -541.900110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074088 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.003 local terms energy: -138.787948 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.515 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -522.795134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.204813 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.015 local terms energy: -133.722706 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -482.222783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.222783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.264619 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.080 local terms energy: -126.588680 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -396.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.703048 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -115.875 Base-Backbone interact. energy: 2.368 local terms energy: -113.740992 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -581.973037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175768 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.297 local terms energy: -157.394912 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -578.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304257 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.001 local terms energy: -159.673374 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -569.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554043 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.003 local terms energy: -157.228503 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.904661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994363 (E_RNA) where: Base-Base interactions energy: -406.628 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.001 local terms energy: -147.671520 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.749451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222655 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.043 local terms energy: -138.625383 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -548.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068231 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.160 local terms energy: -156.248719 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.616 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -544.812565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303871 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.001 local terms energy: -150.118328 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -48.574 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -525.319828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.319828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456956 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.304 local terms energy: -147.813206 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -473.271498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.271498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.397436 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -120.792 Base-Backbone interact. energy: -1.034 local terms energy: -129.629549 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.692 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: 98 Temperature: 1.350000 Total energy: -389.653282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.653282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.058553 (E_RNA) where: Base-Base interactions energy: -280.263 where: short stacking energy: -108.017 Base-Backbone interact. energy: 0.376 local terms energy: -115.171379 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -591.758482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896440 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.009 local terms energy: -170.864113 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -584.508448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618506 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.166 local terms energy: -173.075841 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -52.129 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -561.645131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.645131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844700 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.003 local terms energy: -151.693046 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.455 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.144479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327536 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.000 local terms energy: -156.669361 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.525572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.525572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838486 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.008 local terms energy: -147.905033 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.627 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -556.217935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439004 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.001 local terms energy: -154.276238 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.047 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -536.178717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854236 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.283 local terms energy: -141.994416 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -49.241 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -500.559772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.559772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032015 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.705 local terms energy: -134.457899 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.491 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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -532.389721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.012894 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.002 local terms energy: -140.793501 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -415.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225790 (E_RNA) where: Base-Base interactions energy: -305.047 where: short stacking energy: -114.753 Base-Backbone interact. energy: -2.495 local terms energy: -115.684002 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 7.390 (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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -587.477230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670619 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.001 local terms energy: -168.421976 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -590.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578695 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.005 local terms energy: -166.609362 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -52.182 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -571.988651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670320 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -157.347279 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -561.324518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521937 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.023 local terms energy: -152.266365 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -557.910502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101955 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.128 local terms energy: -155.973692 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818763 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.003 local terms energy: -140.258720 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -527.757478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.052491 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.080 local terms energy: -140.323892 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -490.192128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.049151 (E_RNA) where: Base-Base interactions energy: -358.829 where: short stacking energy: -130.062 Base-Backbone interact. energy: 4.015 local terms energy: -136.235283 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -528.538999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.538999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657315 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.025 local terms energy: -131.201809 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.324 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -425.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.612985 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -110.086 Base-Backbone interact. energy: 3.692 local terms energy: -110.176483 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -592.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762595 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.004 local terms energy: -168.966035 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -53.512 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: 101 Temperature: 0.950000 Total energy: -581.726840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199665 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.001 local terms energy: -160.923876 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -51.285 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -571.145465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.740938 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.656583 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -564.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956293 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.000 local terms energy: -158.962678 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -561.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495038 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.002 local terms energy: -153.057900 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -45.915 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -524.650774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012145 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.003 local terms energy: -136.216268 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -522.144033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.144033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.711360 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.002 local terms energy: -121.375992 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -8.588 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -525.459800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.747039 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.250 local terms energy: -136.856431 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -484.351458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.351458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125173 (E_RNA) where: Base-Base interactions energy: -352.310 where: short stacking energy: -125.108 Base-Backbone interact. energy: 1.282 local terms energy: -134.097027 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -41.020 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -427.604813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.604813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.912483 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -114.021 Base-Backbone interact. energy: 2.366 local terms energy: -124.350902 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -586.949550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322104 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.002 local terms energy: -170.363070 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -579.988457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451027 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -166.218 Base-Backbone interact. energy: 0.323 local terms energy: -157.679362 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -567.547924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784488 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.002 local terms energy: -154.839599 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -569.310388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789288 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.010 local terms energy: -155.587867 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.213 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -567.391929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451578 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.004 local terms energy: -164.327438 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -536.542641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.542641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.759936 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.001 local terms energy: -140.079702 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.737820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318228 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.004 local terms energy: -148.887221 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -533.315569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.844982 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.007 local terms energy: -140.378041 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -498.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.744376 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.692 local terms energy: -131.280987 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -431.748001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.748001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.482279 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.155 local terms energy: -108.302350 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -586.749394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998034 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.000 local terms energy: -168.796719 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.800 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -572.576823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003143 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.004 local terms energy: -154.689456 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.039 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -572.788729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952533 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.066015 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -565.904537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476548 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.285 local terms energy: -152.227452 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -553.257444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811096 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.241 local terms energy: -148.461581 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -549.894915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.649235 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.001 local terms energy: -148.568259 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -537.039298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.039298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685166 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.001 local terms energy: -147.852715 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -496.279333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540198 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -129.881 Base-Backbone interact. energy: -1.106 local terms energy: -138.187723 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 4.261 (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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -519.491892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.491892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834266 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.643 local terms energy: -128.902779 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -43.578 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -415.587718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.587718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.203935 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.389 local terms energy: -106.320451 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -586.417369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737188 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -163.107520 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -571.524466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658764 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -159.700618 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.288 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -574.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.776013 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -159.961 Base-Backbone interact. energy: 1.592 local terms energy: -162.001355 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.371 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -565.357363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062678 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.005 local terms energy: -165.035158 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.119788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356082 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.006 local terms energy: -154.038104 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.180 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: 104 Temperature: 1.150000 Total energy: -551.050586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880386 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.004 local terms energy: -151.794257 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -541.095164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934044 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.008 local terms energy: -139.013785 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -484.544661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703096 (E_RNA) where: Base-Base interactions energy: -356.782 where: short stacking energy: -130.207 Base-Backbone interact. energy: -1.009 local terms energy: -127.912472 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.158 (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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -531.522963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.522963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145594 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.053 local terms energy: -138.452120 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -47.312 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -426.291719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.291719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.836481 (E_RNA) where: Base-Base interactions energy: -322.648 where: short stacking energy: -118.203 Base-Backbone interact. energy: -2.528 local terms energy: -107.752094 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -586.301349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.614185 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.000 local terms energy: -166.407194 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.676 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -577.093670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661959 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -163.169707 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -562.347594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736407 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.007 local terms energy: -150.710276 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -568.458350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.458350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762163 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.003 local terms energy: -158.390824 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.620 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: 105 Temperature: 1.100000 Total energy: -559.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194598 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.003 local terms energy: -160.140319 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -564.828366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958230 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.003 local terms energy: -147.364408 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -50.145 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -550.037247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427981 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.290 local terms energy: -150.434862 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -540.597574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463182 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.003 local terms energy: -142.724975 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -459.095736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078987 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.267 local terms energy: -124.363915 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -438.948678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.948678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.079961 (E_RNA) where: Base-Base interactions energy: -327.395 where: short stacking energy: -114.083 Base-Backbone interact. energy: 4.114 local terms energy: -120.798882 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -584.549079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919566 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.238 local terms energy: -166.721110 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.126 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -577.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288110 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.001 local terms energy: -157.424894 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.656 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -573.615698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950046 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -163.352789 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -555.340624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928762 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.012 local terms energy: -149.780543 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -561.078761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.078761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464601 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -148.530832 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -548.904872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.904872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073264 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.001 local terms energy: -150.199430 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -538.412981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.890276 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.001 local terms energy: -138.110260 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -540.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369018 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.042 local terms energy: -132.912077 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -44.540 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.554133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.965345 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -129.768 Base-Backbone interact. energy: -1.200 local terms energy: -120.815620 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -413.166172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.166172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.376175 (E_RNA) where: Base-Base interactions energy: -327.801 where: short stacking energy: -121.642 Base-Backbone interact. energy: 2.044 local terms energy: -91.782000 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -585.522803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826574 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.042 local terms energy: -175.192948 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -589.798129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968912 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.003 local terms energy: -165.788218 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -563.594913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075510 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.041 local terms energy: -152.566472 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -564.212009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042011 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.025 local terms energy: -148.172712 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -555.388189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.388189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567421 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.001 local terms energy: -160.973207 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -547.654985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.654985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201145 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.211 local terms energy: -147.957058 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -534.828870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.828870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208588 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.002 local terms energy: -134.383225 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -46.650 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -544.893067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.893067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216110 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.247 local terms energy: -149.776411 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -463.796726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.796726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.528000 (E_RNA) where: Base-Base interactions energy: -355.005 where: short stacking energy: -128.539 Base-Backbone interact. energy: 2.662 local terms energy: -120.184956 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 8.731 (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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -435.979260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.979260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.984068 (E_RNA) where: Base-Base interactions energy: -320.721 where: short stacking energy: -117.015 Base-Backbone interact. energy: 1.182 local terms energy: -119.445452 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.141480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221708 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.046 local terms energy: -163.116262 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -580.661419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955856 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.002 local terms energy: -154.112458 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -576.026104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251207 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.123 local terms energy: -157.569299 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -564.484696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663304 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.045 local terms energy: -154.368360 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.780 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -551.097650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.097650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408960 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.003 local terms energy: -147.897230 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -548.532879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.532879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417814 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.001 local terms energy: -154.207825 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -543.541957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190919 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.002 local terms energy: -140.557789 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -517.479210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.479210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105584 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.027 local terms energy: -140.848718 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -471.769087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.769087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934689 (E_RNA) where: Base-Base interactions energy: -343.879 where: short stacking energy: -117.403 Base-Backbone interact. energy: 1.876 local terms energy: -131.931879 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 2.166 (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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -444.611086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.611086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593161 (E_RNA) where: Base-Base interactions energy: -329.182 where: short stacking energy: -111.328 Base-Backbone interact. energy: 4.186 local terms energy: -121.597758 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -591.656651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944386 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.177 local terms energy: -160.208447 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -576.118947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159265 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.001 local terms energy: -162.743008 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -565.815975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610720 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.697301 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.583 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -548.522601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082513 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -150.844 Base-Backbone interact. energy: -1.074 local terms energy: -148.051352 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -557.297655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487284 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.005 local terms energy: -150.526941 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -49.802 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: 109 Temperature: 1.150000 Total energy: -556.945894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.264738 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.001 local terms energy: -149.327044 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -537.665249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.665249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066447 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.001 local terms energy: -138.354752 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -510.125031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.244029 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -143.282 Base-Backbone interact. energy: 1.748 local terms energy: -135.128154 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -41.659 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -520.549793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.549793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343640 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.297 local terms energy: -129.593739 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -428.585565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.585565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.445794 (E_RNA) where: Base-Base interactions energy: -331.383 where: short stacking energy: -112.174 Base-Backbone interact. energy: 0.870 local terms energy: -102.933384 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -579.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994110 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.006 local terms energy: -159.431132 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -575.121884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385732 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.159 local terms energy: -155.974311 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.357 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: 110 Temperature: 1.000000 Total energy: -578.166112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701240 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -158.915 Base-Backbone interact. energy: 0.858 local terms energy: -160.539295 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -561.098652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638661 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.007 local terms energy: -156.045914 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -552.834688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069560 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.123 local terms energy: -145.120665 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.035 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -551.373716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838548 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.296 local terms energy: -147.958775 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -537.463407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.463407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903215 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.125 local terms energy: -137.934814 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -479.747928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.747928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.955343 (E_RNA) where: Base-Base interactions energy: -345.431 where: short stacking energy: -118.938 Base-Backbone interact. energy: -1.632 local terms energy: -135.892529 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -526.666704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915949 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.917 local terms energy: -144.129448 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -431.812323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.812323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.925400 (E_RNA) where: Base-Base interactions energy: -321.323 where: short stacking energy: -107.861 Base-Backbone interact. energy: 8.070 local terms energy: -121.672742 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -581.876443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925111 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.004 local terms energy: -151.717809 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.317 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: 111 Temperature: 0.950000 Total energy: -580.353324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.353324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728039 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.003 local terms energy: -160.331410 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.882 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -581.632978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.632978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806077 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.002 local terms energy: -160.568937 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -563.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136190 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.002 local terms energy: -153.676059 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -48.684 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -548.228085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527912 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -155.565 Base-Backbone interact. energy: 0.427 local terms energy: -154.530291 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -536.245622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.245622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793441 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.003 local terms energy: -139.803337 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -547.136921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377540 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.001 local terms energy: -143.602965 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -531.693938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.200093 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.003 local terms energy: -142.161880 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -471.288960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.288960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.821339 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -122.555 Base-Backbone interact. energy: -3.025 local terms energy: -136.192153 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 5.532 (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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -428.472288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.472288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.297985 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.277 local terms energy: -97.397540 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -596.334903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531011 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.123 local terms energy: -168.451977 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -575.616055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767688 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.004 local terms energy: -161.639759 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -577.457212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821242 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.034 local terms energy: -156.926997 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -563.003326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674306 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.003 local terms energy: -154.798730 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -561.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741806 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.129 local terms energy: -153.099122 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.610 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -541.916324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.916324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598871 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.919 local terms energy: -149.472690 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -538.782388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.241151 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.004 local terms energy: -139.824475 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -530.298150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.298150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.486568 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.048 local terms energy: -134.668260 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -44.716 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -472.931127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.931127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.118751 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -128.738 Base-Backbone interact. energy: 3.350 local terms energy: -129.119490 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -427.468192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.468192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.166512 (E_RNA) where: Base-Base interactions energy: -326.110 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.940 local terms energy: -102.116398 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -590.395496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847512 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.028 local terms energy: -172.053393 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.663 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.575493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858059 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.216 local terms energy: -161.181778 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.230 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -566.607857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.903955 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.198 local terms energy: -157.999492 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.492 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -560.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804454 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.002 local terms energy: -149.795538 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -560.375873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711225 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.001 local terms energy: -153.312103 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -539.287202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.287202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274537 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.752 local terms energy: -143.064802 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -531.884044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.315896 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.218 local terms energy: -140.768224 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -546.127407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.246759 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.004 local terms energy: -137.807809 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -44.004 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -478.911905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150559 (E_RNA) where: Base-Base interactions energy: -355.193 where: short stacking energy: -125.628 Base-Backbone interact. energy: 0.229 local terms energy: -125.186439 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -35.933 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -408.530684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.159254 (E_RNA) where: Base-Base interactions energy: -298.004 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.217 local terms energy: -114.938269 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -579.240205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505394 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.001 local terms energy: -168.290266 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.265 (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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -589.841990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352164 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.002 local terms energy: -170.008821 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -557.820967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998575 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.157 local terms energy: -153.951331 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.921 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: 114 Temperature: 1.050000 Total energy: -572.692443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028450 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.001 local terms energy: -159.799363 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -560.122800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856716 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.002 local terms energy: -155.540230 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -550.814088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.814088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441203 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.001 local terms energy: -151.556186 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.021 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -550.137315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.436743 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.157 local terms energy: -157.367632 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -513.094669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.690638 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.005 local terms energy: -130.088981 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -480.391672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.391672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803968 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -127.432 Base-Backbone interact. energy: 5.354 local terms energy: -131.902852 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -394.481069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.481069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.249456 (E_RNA) where: Base-Base interactions energy: -305.139 where: short stacking energy: -101.389 Base-Backbone interact. energy: 1.527 local terms energy: -95.637886 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -587.412960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068213 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -163.839191 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -570.064797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783002 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.298 local terms energy: -161.222672 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -574.993155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255955 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.003 local terms energy: -153.224992 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -567.434897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153701 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.002 local terms energy: -164.618352 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -552.852808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343022 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.007 local terms energy: -152.356468 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -560.888924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319548 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -152.558 Base-Backbone interact. energy: 0.696 local terms energy: -156.027553 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -551.180775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021476 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.005 local terms energy: -153.653919 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -530.478720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272405 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.020 local terms energy: -137.139287 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -496.345133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.345133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462128 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.580 local terms energy: -143.258328 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -432.308559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.308559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.068803 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -112.582 Base-Backbone interact. energy: 1.121 local terms energy: -116.344960 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -589.703524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766333 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.005 local terms energy: -168.464538 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -570.282568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671200 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.321 local terms energy: -159.534602 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -47.384 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -582.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940120 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.004 local terms energy: -160.781455 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -563.202836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598721 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -147.964326 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -562.386731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764366 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.000 local terms energy: -152.873071 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -551.319868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640415 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.025 local terms energy: -151.673090 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -534.159909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844688 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.001 local terms energy: -139.493972 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.333 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -540.834968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243301 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.005 local terms energy: -152.953744 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -452.379875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.379875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.449599 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.588 local terms energy: -122.612223 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -431.843005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.843005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.453122 (E_RNA) where: Base-Base interactions energy: -317.319 where: short stacking energy: -118.697 Base-Backbone interact. energy: 0.193 local terms energy: -117.327052 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 2.610 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -590.578921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726239 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.042 local terms energy: -166.763383 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -574.466501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.466501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.824152 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.006 local terms energy: -154.025792 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -50.902 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -566.360894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196764 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.003 local terms energy: -150.527675 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -562.918716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280909 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.579 local terms energy: -154.737736 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.033 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: 117 Temperature: 1.100000 Total energy: -553.828398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232069 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.001 local terms energy: -143.923805 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -49.642 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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -554.893129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.893129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409615 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.211 local terms energy: -150.375352 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -548.278747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.904276 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.122 local terms energy: -152.798102 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -538.855688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.658930 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.231 local terms energy: -149.422436 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -466.356007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.356007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597591 (E_RNA) where: Base-Base interactions energy: -347.658 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.075 local terms energy: -121.864669 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -462.008598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.008598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.517802 (E_RNA) where: Base-Base interactions energy: -336.116 where: short stacking energy: -126.512 Base-Backbone interact. energy: 3.080 local terms energy: -133.482196 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.607 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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -580.962677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162326 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.000 local terms energy: -168.670630 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.426 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -580.103986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298402 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.003 local terms energy: -167.533719 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -570.196248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.196248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587175 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.000 local terms energy: -149.907065 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -562.559661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937533 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.001 local terms energy: -149.385273 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -556.945989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487456 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.009 local terms energy: -158.122106 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -538.239155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.239155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715412 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.011 local terms energy: -136.015685 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -547.986022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.986022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219990 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.017 local terms energy: -152.602730 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -544.580396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949977 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.002 local terms energy: -153.257596 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.190 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: 118 Temperature: 1.300000 Total energy: -464.293663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.149835 (E_RNA) where: Base-Base interactions energy: -347.292 where: short stacking energy: -130.194 Base-Backbone interact. energy: 0.126 local terms energy: -118.983249 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.856 (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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -449.500548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.500548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.051334 (E_RNA) where: Base-Base interactions energy: -331.582 where: short stacking energy: -120.259 Base-Backbone interact. energy: 0.250 local terms energy: -120.719427 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 2.551 (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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -586.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394272 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.001 local terms energy: -165.610864 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -580.070160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470966 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.010 local terms energy: -165.168869 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -578.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220228 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.483 local terms energy: -162.509754 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -558.274293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424982 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.031929 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -551.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704954 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.290 local terms energy: -155.327354 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -557.736495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909025 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.001 local terms energy: -154.187643 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -532.631942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830630 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.003 local terms energy: -134.619254 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -44.950 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -538.699816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169948 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.004 local terms energy: -156.770019 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -465.439872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.439872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.656064 (E_RNA) where: Base-Base interactions energy: -337.520 where: short stacking energy: -119.568 Base-Backbone interact. energy: 2.479 local terms energy: -133.615131 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 3.216 (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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -443.552300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.552300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253071 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.054 local terms energy: -124.653529 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -580.194440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.382956 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.002 local terms energy: -147.482449 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.584 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -573.973099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640562 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.006 local terms energy: -158.087606 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -566.583772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.583772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641328 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.001 local terms energy: -151.619449 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.566 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -575.348111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758463 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.578 local terms energy: -154.642118 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -559.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868677 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.000 local terms energy: -152.613944 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -549.275106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.710273 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.003 local terms energy: -152.156083 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.411 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: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -552.163643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.311678 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.028 local terms energy: -152.751534 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -538.256045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811190 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.003 local terms energy: -148.467248 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.555 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -453.590707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.590707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014649 (E_RNA) where: Base-Base interactions energy: -330.809 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.239 local terms energy: -127.966718 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 5.424 (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: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -446.459718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.459718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.293547 (E_RNA) where: Base-Base interactions energy: -325.647 where: short stacking energy: -117.093 Base-Backbone interact. energy: 2.340 local terms energy: -127.986837 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -582.174039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.174039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496839 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.157 local terms energy: -155.413319 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -575.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195954 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.002 local terms energy: -149.832313 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -50.721 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -570.387427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.455172 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.242 local terms energy: -153.587496 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.183 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -560.812182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331692 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -154.498 Base-Backbone interact. energy: 0.510 local terms energy: -160.101772 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -557.485109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782010 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.011 local terms energy: -150.340772 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -545.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077363 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.043 local terms energy: -142.678237 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -536.883328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.883328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.061052 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.002 local terms energy: -125.382126 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -47.010 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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -537.218626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.218626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642763 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.002 local terms energy: -128.184482 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -460.671565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.671565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.247217 (E_RNA) where: Base-Base interactions energy: -329.350 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.449 local terms energy: -132.448257 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -36.194 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -470.097015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.097015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930067 (E_RNA) where: Base-Base interactions energy: -336.837 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.514 local terms energy: -136.579485 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -582.665543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899644 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.413 local terms energy: -171.705729 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -577.121416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301446 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.002 local terms energy: -160.401116 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -569.334170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060414 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.007 local terms energy: -159.357348 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.203 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -561.805097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325725 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.001 local terms energy: -148.324006 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -549.365120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720332 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.002 local terms energy: -159.615272 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -45.956 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -548.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419284 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.127 local terms energy: -150.849606 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -539.308636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923021 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.001 local terms energy: -153.365463 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -533.917208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917916 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.021 local terms energy: -136.325156 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -454.684821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.684821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.119056 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -122.462 Base-Backbone interact. energy: -1.786 local terms energy: -117.634935 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -473.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105344 (E_RNA) where: Base-Base interactions energy: -354.113 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.021 local terms energy: -120.971005 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -588.273584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569013 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.001 local terms energy: -170.281065 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.313 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -572.699585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026956 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.001 local terms energy: -161.210830 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -563.162353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.567837 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.002 local terms energy: -160.384776 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -559.721480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368824 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -148.244119 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -49.072 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -553.644369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862105 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.084 local terms energy: -152.549229 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -542.104934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483698 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.244 local terms energy: -139.173976 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -541.684813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255057 (E_RNA) where: Base-Base interactions energy: -393.147 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.166 local terms energy: -148.997392 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -541.849849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332257 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.002 local terms energy: -149.618655 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -468.759776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.587466 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -131.192 Base-Backbone interact. energy: -1.164 local terms energy: -121.392750 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -465.446727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.446727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.788913 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -118.910 Base-Backbone interact. energy: 0.016 local terms energy: -136.704965 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -581.684696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100336 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.002 local terms energy: -162.584036 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.792 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: 124 Temperature: 0.950000 Total energy: -572.579573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184981 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.289846 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -49.251 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -572.938562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254737 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.002 local terms energy: -153.600304 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -565.522016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717215 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.010 local terms energy: -153.187600 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.559 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: 124 Temperature: 1.100000 Total energy: -555.952335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057346 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.002 local terms energy: -152.947314 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -549.402797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916356 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.045 local terms energy: -159.182565 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.089 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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -555.624347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443672 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.006 local terms energy: -157.553474 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -527.361042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609549 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.006 local terms energy: -126.828787 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -473.550926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671116 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -131.994 Base-Backbone interact. energy: 0.418 local terms energy: -119.166828 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -470.946944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.946944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.988309 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.691 local terms energy: -122.105333 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -579.227159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456441 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.123 local terms energy: -162.315593 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.641 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: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -582.050571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407369 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -163.985177 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.569 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -563.444199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795224 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.007 local terms energy: -150.999677 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -51.210 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: 125 Temperature: 1.050000 Total energy: -565.527330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934732 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.156 local terms energy: -160.256029 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.902 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -548.719020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.719020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218730 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.042 local terms energy: -151.364898 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -547.154986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402972 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.002 local terms energy: -138.071520 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -549.325503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887508 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.005 local terms energy: -141.669321 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -481.760004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615956 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.601 local terms energy: -111.732351 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -521.867785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.867785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.223537 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.819 local terms energy: -130.337305 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -470.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.901559 (E_RNA) where: Base-Base interactions energy: -357.197 where: short stacking energy: -131.012 Base-Backbone interact. energy: 5.653 local terms energy: -122.358390 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -589.226036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364468 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.002 local terms energy: -169.328476 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -578.915118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187362 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.123 local terms energy: -154.155351 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.515 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: 126 Temperature: 1.000000 Total energy: -571.156191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516117 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.000 local terms energy: -158.924814 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -566.434867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919621 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.001 local terms energy: -156.357963 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.638 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -550.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.879516 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.302594 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -549.204882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.204882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960799 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.037 local terms energy: -150.964679 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -554.587805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794789 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.004 local terms energy: -163.412221 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -465.337452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.337452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.398617 (E_RNA) where: Base-Base interactions energy: -338.822 where: short stacking energy: -119.176 Base-Backbone interact. energy: 3.892 local terms energy: -132.469274 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. 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: -526.994696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.050721 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.002 local terms energy: -131.216106 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -466.149709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.149709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.718619 (E_RNA) where: Base-Base interactions energy: -340.594 where: short stacking energy: -126.473 Base-Backbone interact. energy: 0.627 local terms energy: -127.752298 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -572.900819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065302 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.000 local terms energy: -157.446005 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -575.393246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545330 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.240982 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.834 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: 127 Temperature: 1.000000 Total energy: -570.317249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400569 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.239 local terms energy: -143.783297 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.669 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: 127 Temperature: 1.050000 Total energy: -564.299739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377109 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.214105 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -554.168384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.168384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428399 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.305 local terms energy: -149.721419 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.991 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -557.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279817 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.253 local terms energy: -159.095303 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -541.065853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.065853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252452 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.045 local terms energy: -148.222433 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -532.727903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239290 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.126 local terms energy: -138.363979 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -460.472173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.472173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.422823 (E_RNA) where: Base-Base interactions energy: -337.238 where: short stacking energy: -124.694 Base-Backbone interact. energy: -0.808 local terms energy: -126.376583 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -453.426336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.426336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.868463 (E_RNA) where: Base-Base interactions energy: -341.248 where: short stacking energy: -121.392 Base-Backbone interact. energy: -0.946 local terms energy: -114.674380 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -592.516062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572785 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.004 local terms energy: -169.139463 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -570.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578469 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.217 local terms energy: -163.880717 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -574.015455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.167801 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.007 local terms energy: -166.390140 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -567.933928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784909 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.005 local terms energy: -158.572194 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -560.519961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819136 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.005 local terms energy: -157.221779 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -544.777639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.777639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982269 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -149.589 Base-Backbone interact. energy: 0.698 local terms energy: -145.539442 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.224 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -545.855875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939912 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.003 local terms energy: -149.245851 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -534.897590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553637 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.001 local terms energy: -138.719560 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -468.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649869 (E_RNA) where: Base-Base interactions energy: -347.416 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.258 local terms energy: -120.975937 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -425.027063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.027063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.566202 (E_RNA) where: Base-Base interactions energy: -311.821 where: short stacking energy: -102.439 Base-Backbone interact. energy: 0.509 local terms energy: -115.254272 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -584.317244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835235 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.003 local terms energy: -163.725466 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.138 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -580.304054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510979 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.002 local terms energy: -159.842119 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -51.836 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -573.517880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002159 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.132 local terms energy: -163.417684 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.881 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -566.802231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124149 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.018 local terms energy: -155.689836 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -567.392025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024421 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.699299 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.828 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -555.773443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326987 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.001 local terms energy: -149.637191 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -543.910217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243426 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.122 local terms energy: -144.044332 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.796 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: 129 Temperature: 1.250000 Total energy: -486.680398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.533257 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -134.944 Base-Backbone interact. energy: -1.340 local terms energy: -117.970572 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -35.806 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -528.386200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487927 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.154 local terms energy: -136.465171 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.405 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -420.290495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.290495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.010836 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.528 local terms energy: -117.864783 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -587.055992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475592 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.002 local terms energy: -163.713440 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -578.363491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478400 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.003 local terms energy: -157.395353 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -566.689672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060165 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.214 local terms energy: -155.760633 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.710 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -555.533995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.252572 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.063 local terms energy: -153.250481 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -550.205927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354844 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.125 local terms energy: -139.199299 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -557.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783835 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.002 local terms energy: -156.680772 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -542.678251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.164950 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.028 local terms energy: -135.054619 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.029 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -490.045329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.045329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.164834 (E_RNA) where: Base-Base interactions energy: -352.298 where: short stacking energy: -131.826 Base-Backbone interact. energy: 0.256 local terms energy: -142.122416 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -532.996296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.334127 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.085 local terms energy: -137.726480 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -417.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.118271 (E_RNA) where: Base-Base interactions energy: -297.247 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.442 local terms energy: -127.429777 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -587.485936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552705 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.156 local terms energy: -170.788813 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -586.199497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.419525 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.239 local terms energy: -165.838891 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.595 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -576.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701055 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.215 local terms energy: -164.988342 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -551.439044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.439044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869982 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -148.572 Base-Backbone interact. energy: 0.282 local terms energy: -157.456401 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -557.073308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180762 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.620 local terms energy: -149.797725 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -544.161132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.161132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046639 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.023 local terms energy: -151.056776 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -548.455228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642262 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.045 local terms energy: -134.195572 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -522.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.364795 (E_RNA) where: Base-Base interactions energy: -386.257 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.344 local terms energy: -135.763146 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -488.217805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.217805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624667 (E_RNA) where: Base-Base interactions energy: -358.286 where: short stacking energy: -132.389 Base-Backbone interact. energy: 5.957 local terms energy: -136.295076 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -424.164916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.164916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.174006 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.448 local terms energy: -113.464237 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -586.030014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269144 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.292 local terms energy: -159.759776 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.412 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -575.274637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439993 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.003 local terms energy: -154.480565 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -569.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521464 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.123 local terms energy: -164.474465 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.217089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558010 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.003 local terms energy: -154.277749 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -556.932483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254397 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -149.708 Base-Backbone interact. energy: 1.395 local terms energy: -155.911091 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -49.755 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -546.927159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419578 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.597 local terms energy: -149.738560 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -544.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687229 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -151.184 Base-Backbone interact. energy: 1.739 local terms energy: -149.084993 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.576 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -538.442105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935791 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.157 local terms energy: -143.398623 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -464.253004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.253004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.107479 (E_RNA) where: Base-Base interactions energy: -336.163 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.202 local terms energy: -129.742156 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -399.023651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.060983 (E_RNA) where: Base-Base interactions energy: -289.801 where: short stacking energy: -95.718 Base-Backbone interact. energy: 2.291 local terms energy: -114.551562 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -587.601346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904175 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.000 local terms energy: -161.047297 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -578.689126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.840906 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.042 local terms energy: -158.957123 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.797 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -574.744698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931764 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.000 local terms energy: -162.631713 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -566.683001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129102 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.000 local terms energy: -156.243344 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.047 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -549.734696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.734696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336602 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.133 local terms energy: -146.165388 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -550.072177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658196 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.005 local terms energy: -149.925912 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -551.286455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654760 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.510986 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -468.986007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.986007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982339 (E_RNA) where: Base-Base interactions energy: -341.764 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.559 local terms energy: -130.658716 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -529.656405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375868 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.087 local terms energy: -138.115390 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -398.154835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.154835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.561139 (E_RNA) where: Base-Base interactions energy: -295.424 where: short stacking energy: -108.358 Base-Backbone interact. energy: 1.093 local terms energy: -109.230732 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 5.406 (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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -581.745156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032518 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.041 local terms energy: -163.130714 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -579.908658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293895 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -159.950329 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.459 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -565.161913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494669 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.003 local terms energy: -148.190223 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -570.416829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927520 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.910461 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.744 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -557.228480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741073 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.018 local terms energy: -158.400220 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.384 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -538.259940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616608 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.062 local terms energy: -139.422172 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -48.895 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -547.839956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.444088 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.174 local terms energy: -150.311720 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -474.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699872 (E_RNA) where: Base-Base interactions energy: -344.885 where: short stacking energy: -122.238 Base-Backbone interact. energy: 7.028 local terms energy: -139.842401 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -522.096271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574663 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.123 local terms energy: -141.816931 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -405.810188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.810188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.593849 (E_RNA) where: Base-Base interactions energy: -294.851 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.571 local terms energy: -116.172267 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -580.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024654 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.004 local terms energy: -165.475913 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -52.494 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -577.235703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504287 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.001 local terms energy: -160.109492 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -562.180484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408833 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.003 local terms energy: -157.994251 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -567.019270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652571 (E_RNA) where: Base-Base interactions energy: -400.699 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.024 local terms energy: -166.929852 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -558.909205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304143 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.057 local terms energy: -154.852534 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -554.882410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.373448 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.001 local terms energy: -156.973129 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -47.668 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -547.936611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305228 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.009 local terms energy: -150.332680 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -535.112228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.928172 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.001 local terms energy: -147.537103 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.816 (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: 135 Temperature: 1.300000 Total energy: -466.543480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504660 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -127.313 Base-Backbone interact. energy: 1.341 local terms energy: -136.870107 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 3.961 (S_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: 135 Temperature: 1.350000 Total energy: -381.566145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.753745 (E_RNA) where: Base-Base interactions energy: -283.410 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.245 local terms energy: -104.098163 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -583.269339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475084 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.002 local terms energy: -165.268717 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -573.182085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564396 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.003 local terms energy: -154.929458 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -46.537 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -579.016230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272876 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.005 local terms energy: -165.645813 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.190 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -565.117699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621875 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.006 local terms energy: -158.038262 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -557.600725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847142 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.007 local terms energy: -149.895485 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.472 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: 136 Temperature: 1.150000 Total energy: -558.031585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.031585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591790 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -152.865 Base-Backbone interact. energy: 3.494 local terms energy: -151.934995 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -539.362719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.796028 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.574 local terms energy: -161.800501 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.307 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: 136 Temperature: 1.250000 Total energy: -528.205769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.205769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.138211 (E_RNA) where: Base-Base interactions energy: -381.130 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.240 local terms energy: -147.767570 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -46.264 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -457.826956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.980603 (E_RNA) where: Base-Base interactions energy: -337.238 where: short stacking energy: -123.275 Base-Backbone interact. energy: 2.384 local terms energy: -126.126362 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 3.154 (S_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: 136 Temperature: 1.350000 Total energy: -390.786310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.786310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.092554 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -93.569 Base-Backbone interact. energy: 0.124 local terms energy: -128.175368 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -585.070347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300048 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.002 local terms energy: -166.070340 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.993 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: 137 Temperature: 0.950000 Total energy: -582.911539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072931 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.001 local terms energy: -157.459877 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -572.029426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.029426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293067 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.000 local terms energy: -164.656872 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.883 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: 137 Temperature: 1.050000 Total energy: -565.867338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271944 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.001 local terms energy: -162.685397 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -559.257335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573688 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.005 local terms energy: -146.464993 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.579 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -566.623855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018402 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.002 local terms energy: -167.626475 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.577 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -554.740563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964425 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.123 local terms energy: -156.118482 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.110 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -537.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300659 (E_RNA) where: Base-Base interactions energy: -396.334 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.004 local terms energy: -141.962927 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -461.259449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.190244 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -120.235 Base-Backbone interact. energy: 0.860 local terms energy: -135.046391 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 1.931 (S_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: 137 Temperature: 1.350000 Total energy: -390.371922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.448696 (E_RNA) where: Base-Base interactions energy: -308.135 where: short stacking energy: -110.361 Base-Backbone interact. energy: 3.284 local terms energy: -93.597620 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 8.077 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -579.227852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685657 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.661254 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -575.115340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377286 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.254 local terms energy: -166.090830 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.312 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -574.338471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739918 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.002 local terms energy: -164.246577 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -570.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318848 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.002 local terms energy: -154.196813 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -50.272 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -553.004194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376412 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.016 local terms energy: -154.335457 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.738 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: 138 Temperature: 1.150000 Total energy: -557.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350462 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.453 local terms energy: -152.151548 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.494 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: 138 Temperature: 1.200000 Total energy: -554.533256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617267 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.002 local terms energy: -148.508771 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -548.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514406 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.003 local terms energy: -156.007089 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.828 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -465.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721565 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -119.030 Base-Backbone interact. energy: 2.775 local terms energy: -120.789374 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -393.263928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.903864 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -96.792 Base-Backbone interact. energy: 0.147 local terms energy: -118.631236 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -584.469595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688373 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.001 local terms energy: -163.000590 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -571.605825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908084 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.002 local terms energy: -157.216734 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -570.195885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621578 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.009 local terms energy: -160.819236 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -565.467840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956081 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.007 local terms energy: -157.741783 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -556.255938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574163 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.001 local terms energy: -155.381914 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -539.659970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004976 (E_RNA) where: Base-Base interactions energy: -393.634 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.037 local terms energy: -146.333717 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -533.175419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479325 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.447 local terms energy: -144.945024 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -539.022403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248061 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.001 local terms energy: -142.472327 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -480.043353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.043353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623186 (E_RNA) where: Base-Base interactions energy: -344.944 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.016 local terms energy: -137.662788 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 2.580 (S_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: 139 Temperature: 1.350000 Total energy: -396.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.121982 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.689 local terms energy: -102.711730 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -578.253266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604510 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.002 local terms energy: -161.801286 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -584.414145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674209 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.042 local terms energy: -161.024795 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -578.284377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333590 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.001 local terms energy: -156.678313 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -561.148374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323901 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.007 local terms energy: -152.804800 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -51.401 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -550.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502556 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.001 local terms energy: -140.928784 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.599017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006888 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.088 local terms energy: -149.228609 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -541.764781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.764781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.173544 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.007 local terms energy: -151.193510 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -538.934667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326796 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.104 local terms energy: -147.017922 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -473.032465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.514059 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -130.844 Base-Backbone interact. energy: 2.074 local terms energy: -132.511054 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -383.250712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.250712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.803589 (E_RNA) where: Base-Base interactions energy: -287.091 where: short stacking energy: -100.901 Base-Backbone interact. energy: 1.768 local terms energy: -103.480883 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -588.304506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459240 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.001 local terms energy: -162.639260 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -575.071552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655814 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.216 local terms energy: -158.966442 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -573.958077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417577 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.003 local terms energy: -155.935261 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -574.902126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324087 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.001 local terms energy: -166.983726 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -553.160023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574089 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.084 local terms energy: -152.523363 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -545.761839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050518 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.006 local terms energy: -148.929351 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -552.267416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724044 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.001 local terms energy: -147.395392 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -483.820945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.774287 (E_RNA) where: Base-Base interactions energy: -357.889 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.060 local terms energy: -126.825447 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -521.959304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.637172 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.003 local terms energy: -134.797314 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -384.294841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.294841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.045477 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.147 local terms energy: -106.492591 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -585.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081997 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.280 local terms energy: -164.311049 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -581.628014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769989 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.241 local terms energy: -163.263469 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.740 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -563.397977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817497 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.067 local terms energy: -152.871490 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -571.417326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530720 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.030318 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.532 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: 142 Temperature: 1.100000 Total energy: -555.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605107 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.002 local terms energy: -143.970767 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -549.040621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.390521 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.928544 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -548.645865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000763 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.000 local terms energy: -148.470552 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.355 (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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -479.585408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.310323 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.154 local terms energy: -126.246269 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 1.725 (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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -533.088933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070727 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.015 local terms energy: -139.881872 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.982 (S_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: 142 Temperature: 1.350000 Total energy: -398.410562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.410562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.343469 (E_RNA) where: Base-Base interactions energy: -298.391 where: short stacking energy: -106.392 Base-Backbone interact. energy: 2.637 local terms energy: -104.589820 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -27.294 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -589.373389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653473 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.010 local terms energy: -163.712516 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -570.765970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.922208 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.002 local terms energy: -151.583460 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -573.108220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336594 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.013 local terms energy: -159.777163 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -554.685781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178503 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.122 local terms energy: -143.667899 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.861069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.861069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346761 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.284 local terms energy: -155.701117 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -548.751690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934339 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.002 local terms energy: -146.282007 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -546.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669058 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.001 local terms energy: -146.489206 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -529.464940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.464940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.070501 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.003 local terms energy: -132.920248 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -46.977 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -479.543184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.543184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828360 (E_RNA) where: Base-Base interactions energy: -352.178 where: short stacking energy: -120.482 Base-Backbone interact. energy: 1.807 local terms energy: -131.884490 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -392.539650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.539650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.481667 (E_RNA) where: Base-Base interactions energy: -302.435 where: short stacking energy: -101.459 Base-Backbone interact. energy: 2.300 local terms energy: -94.346332 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 1.942 (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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -580.951011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.951011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142093 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.005 local terms energy: -162.485603 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -570.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028225 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.250 local terms energy: -154.092813 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -566.794346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932179 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.041 local terms energy: -156.062407 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -565.268289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709507 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.002 local terms energy: -150.236662 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -557.993932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229030 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.280 local terms energy: -158.354094 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -537.711718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971043 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -144.392 Base-Backbone interact. energy: 0.412 local terms energy: -156.253213 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -545.290836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542092 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.006 local terms energy: -148.087195 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -538.403534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684685 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -155.497 Base-Backbone interact. energy: 0.709 local terms energy: -150.686497 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -483.332132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667554 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.214 local terms energy: -117.767445 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -38.737 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -388.863453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.863453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.275130 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -100.566 Base-Backbone interact. energy: 3.345 local terms energy: -106.039090 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -587.504340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675997 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.000 local terms energy: -164.343838 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -575.286567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523426 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -152.615 Base-Backbone interact. energy: 0.038 local terms energy: -167.184610 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -48.762 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -565.337018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855814 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.438 local terms energy: -153.599948 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -49.877 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -572.655917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941684 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -159.054808 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -560.554694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910269 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.003 local terms energy: -148.811935 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -560.510604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978183 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.124 local terms energy: -160.541410 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -560.370070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561685 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.281 local terms energy: -158.507353 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.432 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -532.779180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.779180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.090605 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.013 local terms energy: -131.728812 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -475.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.430470 (E_RNA) where: Base-Base interactions energy: -351.850 where: short stacking energy: -128.774 Base-Backbone interact. energy: 0.114 local terms energy: -125.917179 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -380.787888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.787888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.818473 (E_RNA) where: Base-Base interactions energy: -291.524 where: short stacking energy: -98.231 Base-Backbone interact. energy: 0.399 local terms energy: -94.694261 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -586.209176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414966 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.004 local terms energy: -170.497423 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -579.523778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801392 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -163.673379 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -569.942078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166750 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.587 local terms energy: -161.709423 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -551.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640436 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.005 local terms energy: -157.238198 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -558.468069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931992 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -148.505774 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -552.062012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.062012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.217024 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.004 local terms energy: -158.464152 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -545.876035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.876035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.565548 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.008 local terms energy: -154.699970 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -544.824750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.824750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963228 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.003 local terms energy: -144.125688 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -50.800 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -449.086908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.086908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.849054 (E_RNA) where: Base-Base interactions energy: -340.032 where: short stacking energy: -125.173 Base-Backbone interact. energy: -1.031 local terms energy: -110.786505 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -382.037456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.267816 (E_RNA) where: Base-Base interactions energy: -286.955 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.679 local terms energy: -99.633195 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -26.406 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -584.582740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923949 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.008 local terms energy: -159.701143 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -579.001968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.001968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114456 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.042 local terms energy: -171.198960 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -565.418547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.052838 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.320 local terms energy: -151.456539 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -48.084 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -570.181828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506718 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.007 local terms energy: -149.601393 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.581 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -548.344313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.344313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990237 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.013 local terms energy: -138.940119 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -566.836194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977732 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.001 local terms energy: -157.657154 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -538.868765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856462 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.017 local terms energy: -141.603307 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -464.582471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698924 (E_RNA) where: Base-Base interactions energy: -332.728 where: short stacking energy: -123.601 Base-Backbone interact. energy: 0.608 local terms energy: -137.578912 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 5.116 (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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -525.543530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.543530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329603 (E_RNA) where: Base-Base interactions energy: -391.521 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.008 local terms energy: -134.800696 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -359.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.763974 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -96.823 Base-Backbone interact. energy: 0.645 local terms energy: -106.134152 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -584.529443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.529443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557974 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.618157 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.572 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -577.610293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.610293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821749 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.256 local terms energy: -163.403335 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -51.404 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -571.370432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727818 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.158 local terms energy: -160.171772 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.234 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -566.116880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403611 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.305 local terms energy: -162.143087 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -562.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081579 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.212 local terms energy: -159.481864 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.046 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -549.730608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910932 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.004 local terms energy: -149.632907 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -49.683 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -541.659857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.659857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747109 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -153.854 Base-Backbone interact. energy: 0.103 local terms energy: -136.489009 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.570 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -486.186528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.186528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430113 (E_RNA) where: Base-Base interactions energy: -363.725 where: short stacking energy: -140.710 Base-Backbone interact. energy: 0.539 local terms energy: -132.007901 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -526.755523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.755523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543965 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -141.191 Base-Backbone interact. energy: 0.379 local terms energy: -146.719597 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.004 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -425.311892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.311892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.989412 (E_RNA) where: Base-Base interactions energy: -313.728 where: short stacking energy: -110.128 Base-Backbone interact. energy: -0.597 local terms energy: -113.664502 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 2.678 (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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -593.339985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625889 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.003 local terms energy: -164.921303 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -588.059423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147396 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.001 local terms energy: -159.739809 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -574.889343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.207323 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.045 local terms energy: -155.340965 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -561.466021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879776 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.870814 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -568.761619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079320 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.005 local terms energy: -161.241117 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -548.213698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.213698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626075 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.010 local terms energy: -145.104635 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -536.523429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.582324 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.011 local terms energy: -142.634769 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -537.563127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.563127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015819 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.009 local terms energy: -142.163593 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -441.611984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.611984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.677858 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.490 local terms energy: -105.891394 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -432.422969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.422969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.807586 (E_RNA) where: Base-Base interactions energy: -329.446 where: short stacking energy: -128.747 Base-Backbone interact. energy: 0.129 local terms energy: -106.490244 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -586.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028590 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.012 local terms energy: -157.726945 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -50.710 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -581.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792887 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.004 local terms energy: -166.488134 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -573.447493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.553768 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.001 local terms energy: -155.131059 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -561.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728858 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.081 local terms energy: -166.413495 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -561.114778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338698 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.013 local terms energy: -163.858145 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -547.102720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946870 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.002 local terms energy: -153.106136 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -540.849934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.849934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079028 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.001 local terms energy: -139.451576 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -532.929934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.929934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178490 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.001 local terms energy: -145.350555 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -455.378512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.378512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.361571 (E_RNA) where: Base-Base interactions energy: -342.947 where: short stacking energy: -122.867 Base-Backbone interact. energy: 0.141 local terms energy: -115.555858 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -429.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.987022 (E_RNA) where: Base-Base interactions energy: -319.536 where: short stacking energy: -111.787 Base-Backbone interact. energy: 3.900 local terms energy: -116.350941 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -590.133754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427177 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.003 local terms energy: -168.062084 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -580.744668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136368 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.005 local terms energy: -165.417993 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -573.938651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.436019 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.720 local terms energy: -163.176625 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.930 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -569.986919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333543 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.070 local terms energy: -158.936386 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -566.018120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.206243 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.010 local terms energy: -155.004164 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -540.537339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067793 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.008 local terms energy: -148.205888 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -551.537589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631765 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.004 local terms energy: -157.284393 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -522.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571504 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.002 local terms energy: -138.004894 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -455.019523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.489479 (E_RNA) where: Base-Base interactions energy: -329.489 where: short stacking energy: -123.027 Base-Backbone interact. energy: 0.321 local terms energy: -129.141725 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -435.090948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.090948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.003055 (E_RNA) where: Base-Base interactions energy: -307.068 where: short stacking energy: -109.435 Base-Backbone interact. energy: 0.967 local terms energy: -131.902576 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -589.257454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628210 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.002 local terms energy: -166.516869 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -590.900254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209202 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.221 local terms energy: -169.919354 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -577.269000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602697 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -162.492120 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -564.998843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436040 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.001 local terms energy: -154.467608 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -560.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618061 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.001 local terms energy: -158.375196 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.348 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -540.086643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262295 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.001 local terms energy: -148.884715 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -549.712704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071191 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.212 local terms energy: -154.285355 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -45.998 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -533.949589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.125930 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.003 local terms energy: -146.147718 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -457.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.468205 (E_RNA) where: Base-Base interactions energy: -340.330 where: short stacking energy: -123.033 Base-Backbone interact. energy: 2.004 local terms energy: -122.317350 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -463.421767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.421767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222674 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.175 local terms energy: -127.168377 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -593.913348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006086 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.500878 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.372 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -576.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309016 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.030 local terms energy: -167.274725 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -575.033196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.127250 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.001 local terms energy: -166.231539 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -573.590469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419945 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.239 local terms energy: -160.096297 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.413 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -562.087112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407287 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.006 local terms energy: -153.322570 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -549.006840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487616 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.003 local terms energy: -146.471010 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -534.707205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.251279 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.003 local terms energy: -138.234438 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -529.051821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.676594 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.003 local terms energy: -142.759786 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -457.438212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.566782 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -120.301 Base-Backbone interact. energy: -1.393 local terms energy: -130.740766 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -439.366317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.172373 (E_RNA) where: Base-Base interactions energy: -324.554 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.221 local terms energy: -121.599804 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -588.999998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140110 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.245 local terms energy: -164.822002 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -576.959198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246128 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.128 local terms energy: -162.296555 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.351 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -573.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607896 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -155.405167 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.610 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -574.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354922 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.011 local terms energy: -161.755372 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.848 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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -555.587461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723020 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.041 local terms energy: -153.158587 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -548.253851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052688 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.293 local terms energy: -148.958913 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -548.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642223 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.001 local terms energy: -152.522902 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -527.502047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316560 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.004 local terms energy: -142.381132 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -482.159796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.159796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.461785 (E_RNA) where: Base-Base interactions energy: -354.654 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.847 local terms energy: -127.960362 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -475.156849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.201247 (E_RNA) where: Base-Base interactions energy: -356.841 where: short stacking energy: -129.957 Base-Backbone interact. energy: 0.104 local terms energy: -119.464346 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -585.959919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873705 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.002 local terms energy: -167.281110 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -576.149515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523435 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.004 local terms energy: -154.508424 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -566.971248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393783 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.003 local terms energy: -154.122887 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -559.406398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227500 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.004 local terms energy: -151.753126 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -568.352629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107538 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.004 local terms energy: -161.324907 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -570.606817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267739 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -152.444231 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -549.190532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574749 (E_RNA) where: Base-Base interactions energy: -394.053 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.002 local terms energy: -155.519280 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -538.680572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134071 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.003 local terms energy: -139.734317 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.562 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -468.633404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.633404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431562 (E_RNA) where: Base-Base interactions energy: -353.845 where: short stacking energy: -123.695 Base-Backbone interact. energy: 2.370 local terms energy: -117.956644 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -479.992103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.992103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783613 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.051 local terms energy: -118.718412 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -40.720 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -589.084600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492821 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.254069 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -580.642724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145861 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.019 local terms energy: -158.948581 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -566.736520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554748 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.007 local terms energy: -157.272639 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.024 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -569.952540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281352 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.003 local terms energy: -160.024818 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -552.765529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.112827 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.013 local terms energy: -153.435811 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -551.206841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.596424 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.001 local terms energy: -146.791837 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -545.287306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.837209 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.254 local terms energy: -144.024533 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.261 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -533.844094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233269 (E_RNA) where: Base-Base interactions energy: -380.904 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.328299 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -47.835 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -469.590859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.590859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977360 (E_RNA) where: Base-Base interactions energy: -337.176 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.515 local terms energy: -134.285800 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -462.817513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.446381 (E_RNA) where: Base-Base interactions energy: -333.017 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.313 local terms energy: -134.115654 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -580.884717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953232 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.013 local terms energy: -158.040446 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -586.448840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546004 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.001 local terms energy: -164.861171 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -570.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961273 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.005 local terms energy: -153.166626 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -561.164455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386294 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.002 local terms energy: -148.001226 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -563.114696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826100 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.002 local terms energy: -151.391785 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.107 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -556.110888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387205 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.001 local terms energy: -136.353972 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -543.221766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620981 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.001 local terms energy: -140.128066 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -46.750 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: 157 Temperature: 1.250000 Total energy: -476.242652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.242652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067904 (E_RNA) where: Base-Base interactions energy: -351.994 where: short stacking energy: -116.279 Base-Backbone interact. energy: -1.053 local terms energy: -125.020469 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -540.314706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.696185 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.004 local terms energy: -135.619791 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -477.151932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.082024 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -126.995 Base-Backbone interact. energy: 0.892 local terms energy: -130.847866 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -584.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985606 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.167 local terms energy: -171.133943 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.035 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -569.029363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189232 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.002 local terms energy: -157.238935 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -565.945245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591915 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.001 local terms energy: -151.653918 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -572.783655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.783655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142349 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.045 local terms energy: -157.329942 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.301 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -556.418862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136292 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.041 local terms energy: -152.134241 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -544.473459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205820 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.002 local terms energy: -138.499077 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -551.752718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972360 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.005 local terms energy: -152.803513 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -462.228685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.228685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.468673 (E_RNA) where: Base-Base interactions energy: -337.518 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.852 local terms energy: -126.099253 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -519.585926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.115004 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.001 local terms energy: -142.911042 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -485.498455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.498455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.506753 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -136.990 Base-Backbone interact. energy: 2.375 local terms energy: -130.672975 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -578.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280819 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.004 local terms energy: -163.401500 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -573.817421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090308 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.001 local terms energy: -161.305092 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -560.044729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721801 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.003 local terms energy: -151.134751 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -564.813648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350456 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.530 local terms energy: -148.919526 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -561.125224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568199 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.959 local terms energy: -155.580763 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -550.785362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157691 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.291 local terms energy: -147.946384 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -548.799752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.213635 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.003 local terms energy: -144.063274 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -47.909 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -538.842113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183986 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.001 local terms energy: -149.969623 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -462.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.211285 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.484 local terms energy: -126.092556 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -445.565377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.565377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.371105 (E_RNA) where: Base-Base interactions energy: -333.985 where: short stacking energy: -119.506 Base-Backbone interact. energy: 0.551 local terms energy: -114.936876 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -580.876819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452312 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.002 local terms energy: -167.257123 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -577.822172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.217118 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.290 local terms energy: -157.439522 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -574.420156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176047 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.001 local terms energy: -159.963255 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -555.723084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805580 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.008 local terms energy: -141.939194 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.239 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -559.080411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387227 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.005 local terms energy: -156.337583 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -52.685 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -558.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784254 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.546 local terms energy: -156.843335 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -558.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269198 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.005 local terms energy: -157.284047 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -543.309861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.309861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166615 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.003 local terms energy: -143.062972 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -475.230011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.230011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.547442 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.093 local terms energy: -134.306941 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -470.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.602154 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -119.621 Base-Backbone interact. energy: 4.458 local terms energy: -137.485125 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -33.397 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -586.274266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428225 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.009 local terms energy: -159.399679 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -579.293741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893232 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.001 local terms energy: -163.534060 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.611 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -583.788011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906652 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.000 local terms energy: -159.962944 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.446 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -574.467749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792273 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.004 local terms energy: -163.303566 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -53.047 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: 161 Temperature: 1.100000 Total energy: -550.577107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.081152 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.007 local terms energy: -155.378782 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -558.428702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957139 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.015 local terms energy: -152.432739 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -537.954171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779293 (E_RNA) where: Base-Base interactions energy: -393.902 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.238 local terms energy: -146.638963 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -528.459335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971023 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.006 local terms energy: -140.303087 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -471.820243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710880 (E_RNA) where: Base-Base interactions energy: -345.961 where: short stacking energy: -124.468 Base-Backbone interact. energy: 0.888 local terms energy: -128.637183 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -457.271614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.288760 (E_RNA) where: Base-Base interactions energy: -335.667 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.842 local terms energy: -124.779746 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -584.836869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949881 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.006 local terms energy: -168.255026 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -580.576361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995087 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.578 local terms energy: -162.942254 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.925268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.433922 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.240 local terms energy: -152.568836 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -565.419760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.836149 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.043401 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.108 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: 162 Temperature: 1.100000 Total energy: -553.088430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299608 (E_RNA) where: Base-Base interactions energy: -400.149 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.025 local terms energy: -153.125272 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -548.093368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540879 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.004 local terms energy: -145.696836 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -537.103603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.737690 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.023 local terms energy: -132.675746 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -538.344884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.179579 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.014 local terms energy: -146.714247 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -433.970529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.970529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.645258 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -108.436 Base-Backbone interact. energy: 2.515 local terms energy: -119.121294 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -468.341180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.341180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926677 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -129.190 Base-Backbone interact. energy: 2.158 local terms energy: -118.754910 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -591.782001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939042 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.843952 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -51.867 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -581.012363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314359 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.040 local terms energy: -162.427224 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -576.940448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220444 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.001 local terms energy: -155.390866 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.951 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -574.705202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.055556 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.041 local terms energy: -166.053818 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -559.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601335 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.005 local terms energy: -145.741425 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -564.765043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899288 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.003 local terms energy: -153.876372 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -531.620794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495248 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.247 local terms energy: -142.263115 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.719 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -524.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.520296 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.004 local terms energy: -136.112037 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -46.923 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -441.148375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.148375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.556281 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -120.245 Base-Backbone interact. energy: 0.944 local terms energy: -106.919294 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -476.096801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.096801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327240 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -122.262 Base-Backbone interact. energy: 1.513 local terms energy: -133.862334 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -587.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859629 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -169.393211 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -579.449959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645395 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.006 local terms energy: -160.422256 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -575.237907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419580 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.158 local terms energy: -157.102302 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -565.014700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607977 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.016 local terms energy: -153.704757 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -561.585519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.585519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158343 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.001 local terms energy: -159.288980 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.833 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -550.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976327 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.001 local terms energy: -151.483664 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.102 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -549.772728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903870 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.012 local terms energy: -145.227310 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -536.471591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838658 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.002 local terms energy: -143.188524 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -472.605040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.506344 (E_RNA) where: Base-Base interactions energy: -344.307 where: short stacking energy: -124.685 Base-Backbone interact. energy: 0.869 local terms energy: -130.068305 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -40.222 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -466.185020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.185020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988127 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -129.734 Base-Backbone interact. energy: 1.951 local terms energy: -119.614655 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -591.816152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.816152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041700 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.004 local terms energy: -167.802424 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -574.486512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690240 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.001 local terms energy: -162.687123 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.543 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: 165 Temperature: 1.000000 Total energy: -572.832595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150139 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.002 local terms energy: -157.820654 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -558.841666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.841666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044704 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.001 local terms energy: -151.458624 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.458 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -556.107390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.167363 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.002 local terms energy: -148.323006 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -553.901446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.901446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446676 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.158 local terms energy: -145.782162 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -543.048753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526117 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.123 local terms energy: -151.738477 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.477 (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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -522.323700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469158 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.009 local terms energy: -139.866826 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -474.267885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.463180 (E_RNA) where: Base-Base interactions energy: -342.816 where: short stacking energy: -126.748 Base-Backbone interact. energy: 0.441 local terms energy: -134.210872 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -470.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.169566 (E_RNA) where: Base-Base interactions energy: -346.868 where: short stacking energy: -125.097 Base-Backbone interact. energy: 1.136 local terms energy: -125.437292 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -591.339159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684305 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -162.055 Base-Backbone interact. energy: 0.203 local terms energy: -167.726564 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -576.015946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.015946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281200 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.003 local terms energy: -159.967725 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -577.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423631 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.839719 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -570.870650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239515 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.001 local terms energy: -164.349931 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -538.099099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.547836 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.002 local terms energy: -144.079832 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.035 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -554.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991103 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.049 local terms energy: -143.425022 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -48.057 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -537.071297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809248 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.005 local terms energy: -153.024005 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -536.869092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.365080 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.094 local terms energy: -150.147273 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -467.416501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.416501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.517400 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.473 local terms energy: -114.252484 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -463.361580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.361580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.632401 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -130.575 Base-Backbone interact. energy: -1.989 local terms energy: -128.366292 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 6.271 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -583.930359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.930359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183159 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.002 local terms energy: -156.117164 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -575.301089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793159 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.721758 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -569.205965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386147 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.006 local terms energy: -157.389718 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -575.634706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854198 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.248284 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -540.745689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954572 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.003 local terms energy: -137.017598 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -557.091218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559862 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -146.049 Base-Backbone interact. energy: 0.505 local terms energy: -162.953486 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -554.861133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974035 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.004 local terms energy: -148.787046 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -533.185905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.185905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586777 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -147.917 Base-Backbone interact. energy: 0.247 local terms energy: -140.877406 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.152 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -480.563112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.563112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.697498 (E_RNA) where: Base-Base interactions energy: -348.726 where: short stacking energy: -135.174 Base-Backbone interact. energy: 1.241 local terms energy: -140.475831 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -454.426821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.426821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262467 (E_RNA) where: Base-Base interactions energy: -334.792 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.441 local terms energy: -121.029308 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -590.105339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230366 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.003 local terms energy: -169.911834 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -577.274095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526712 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.002 local terms energy: -160.151098 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -573.871236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045529 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.030 local terms energy: -161.019420 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -564.409096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703097 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.022 local terms energy: -155.291313 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -549.467830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060355 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.046 local terms energy: -149.076092 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -549.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.837509 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.159 local terms energy: -157.667257 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.660 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -541.298303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.590876 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.034 local terms energy: -150.239590 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -530.259351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.259351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003548 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.001 local terms energy: -137.884994 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -461.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.727580 (E_RNA) where: Base-Base interactions energy: -338.627 where: short stacking energy: -121.345 Base-Backbone interact. energy: 4.554 local terms energy: -128.692205 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -426.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.905807 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -107.431 Base-Backbone interact. energy: -1.413 local terms energy: -108.765793 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -591.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589349 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.000 local terms energy: -168.520983 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -570.354031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768575 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.173 local terms energy: -149.951769 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -567.097268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.653142 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.041 local terms energy: -156.636621 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -565.294651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613571 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.006 local terms energy: -147.960870 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -555.411317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981587 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.003 local terms energy: -157.437086 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -552.290473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.608243 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.014 local terms energy: -151.063027 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -549.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.532622 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.002 local terms energy: -154.565982 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -515.421244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.421244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973848 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -145.139 Base-Backbone interact. energy: 0.314 local terms energy: -131.295632 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -44.780 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -451.397775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.397775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.323015 (E_RNA) where: Base-Base interactions energy: -341.910 where: short stacking energy: -123.160 Base-Backbone interact. energy: 4.842 local terms energy: -118.255547 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -420.316463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.316463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.959119 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -121.473 Base-Backbone interact. energy: -1.537 local terms energy: -105.985575 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -587.073089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314951 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.000 local terms energy: -166.045284 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -579.779756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055430 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.966983 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.391 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -573.610307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023064 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.004 local terms energy: -156.180052 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -52.882 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -565.042771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418658 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.044 local terms energy: -153.726935 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.677225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.677225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129931 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.042 local terms energy: -144.578110 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -560.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056074 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.003 local terms energy: -156.114071 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.931 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -547.833632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972143 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.002 local terms energy: -148.488365 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -533.186940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.002045 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.002 local terms energy: -141.187384 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -465.445879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.445879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.475278 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.474 local terms energy: -120.168998 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -428.633632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.772132 (E_RNA) where: Base-Base interactions energy: -321.963 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.645 local terms energy: -108.164429 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -583.363054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690138 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.003 local terms energy: -160.967090 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -576.690677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548158 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.002 local terms energy: -158.092656 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -583.941270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110681 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.004 local terms energy: -163.207961 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.430 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -554.019707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705654 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.001 local terms energy: -151.015569 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -568.825956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.240316 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -161.396670 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.098 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -550.711883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539778 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.002 local terms energy: -147.183481 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -551.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097030 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.296 local terms energy: -145.466225 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -475.727497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.727497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.707365 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -132.976 Base-Backbone interact. energy: 0.605 local terms energy: -115.936551 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -532.846221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261544 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.002 local terms energy: -137.678365 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -461.619251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.765192 (E_RNA) where: Base-Base interactions energy: -340.583 where: short stacking energy: -122.568 Base-Backbone interact. energy: 0.667 local terms energy: -123.849265 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -589.785882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.209992 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.004 local terms energy: -162.954289 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -574.915145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289675 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.211 local terms energy: -154.941607 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.767 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -579.784465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920555 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.002 local terms energy: -159.821132 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.218 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -562.236209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466000 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.020 local terms energy: -151.111742 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -571.777436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059358 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.001 local terms energy: -155.999293 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -551.338363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.338363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001403 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.003 local terms energy: -149.013744 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -529.525780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735152 (E_RNA) where: Base-Base interactions energy: -394.571 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.011 local terms energy: -135.153142 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -477.712465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.712465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.652780 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -126.122 Base-Backbone interact. energy: 4.279 local terms energy: -138.532523 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -519.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069396 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.040 local terms energy: -144.325604 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -451.789667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.112643 (E_RNA) where: Base-Base interactions energy: -336.243 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.567 local terms energy: -116.302993 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -586.830294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041304 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -166.674704 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -579.003700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265004 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.007 local terms energy: -166.401108 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -567.500896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.050388 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.002 local terms energy: -160.590466 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -47.531 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -566.341934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699041 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.003 local terms energy: -160.598763 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -560.863078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122161 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.041 local terms energy: -164.953859 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.560 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -543.244314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.675480 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.001 local terms energy: -150.863717 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -548.016499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410913 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.038 local terms energy: -153.555499 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.349 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -536.683599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.617875 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.122 local terms energy: -148.087248 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -502.927925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.564262 (E_RNA) where: Base-Base interactions energy: -367.433 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.090 local terms energy: -141.046371 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -427.184037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.184037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.919576 (E_RNA) where: Base-Base interactions energy: -315.853 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.601 local terms energy: -114.465979 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -584.137377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651814 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.000 local terms energy: -178.572987 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.427 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -582.362870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765083 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.291 local terms energy: -165.957722 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -569.080747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271532 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.024 local terms energy: -156.292539 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -559.762921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.901022 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.004 local terms energy: -155.229638 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -546.165642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377431 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -154.611 Base-Backbone interact. energy: 0.998 local terms energy: -146.782270 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -550.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338729 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.124 local terms energy: -146.147011 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -538.368205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.368205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147747 (E_RNA) where: Base-Base interactions energy: -400.624 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.001 local terms energy: -138.522378 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -43.927 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -538.308650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825434 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.003 local terms energy: -140.763986 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -49.536 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -499.655412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579541 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -138.979 Base-Backbone interact. energy: 1.497 local terms energy: -125.577042 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -404.914457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.914457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.696118 (E_RNA) where: Base-Base interactions energy: -301.308 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.893 local terms energy: -104.495078 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -591.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243136 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.619018 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -575.473526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802977 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.000 local terms energy: -157.422685 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -568.799038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.928251 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.386621 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.839 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -565.176287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.346106 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.004 local terms energy: -155.879207 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.974 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -562.073188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308276 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.577 local terms energy: -154.344694 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -45.983 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -548.865380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.865380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506218 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.001 local terms energy: -153.522357 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -551.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333297 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.414 local terms energy: -152.190789 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -50.014 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: 175 Temperature: 1.250000 Total energy: -505.779568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.779568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427019 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -140.301 Base-Backbone interact. energy: 1.428 local terms energy: -134.117013 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -529.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060079 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.005 local terms energy: -143.864116 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 1.692 (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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -408.296897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.296897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.755980 (E_RNA) where: Base-Base interactions energy: -300.718 where: short stacking energy: -97.257 Base-Backbone interact. energy: -2.904 local terms energy: -110.134126 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -585.497825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589071 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.000 local terms energy: -166.035222 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -577.850208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092853 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.043 local terms energy: -156.499297 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.268 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -568.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.928285 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -156.444 Base-Backbone interact. energy: 0.013 local terms energy: -163.885654 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -559.466876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.711133 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.002 local terms energy: -149.783418 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -551.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689576 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.003 local terms energy: -151.220465 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -551.656403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.656403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301249 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -141.163189 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -557.128434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.556732 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.263 local terms energy: -155.634048 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.849221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.849221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283347 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.441 local terms energy: -138.638775 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -543.311619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889184 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.009 local terms energy: -142.986056 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -48.192 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -448.595519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663005 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -117.022 Base-Backbone interact. energy: 2.258 local terms energy: -126.354680 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -590.200311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355561 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.413 local terms energy: -167.112457 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.018 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -569.829404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939655 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.041 local terms energy: -162.003073 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -569.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.605169 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.088752 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -554.495033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.637609 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.006 local terms energy: -146.488322 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.470 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -563.225393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665069 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.002 local terms energy: -158.028844 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.678 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -570.320445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636995 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.211 local terms energy: -161.623164 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.621 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: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -554.185250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643673 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.000 local terms energy: -145.842827 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -549.937349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718899 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.002 local terms energy: -148.685032 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -51.376 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -502.409835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.682006 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.857 local terms energy: -122.357784 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -418.803776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565021 (E_RNA) where: Base-Base interactions energy: -315.986 where: short stacking energy: -108.667 Base-Backbone interact. energy: 0.216 local terms energy: -111.795825 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -585.551522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657310 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.000 local terms energy: -167.404759 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.945 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -581.669637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995557 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.041 local terms energy: -165.129832 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -569.873573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447407 (E_RNA) where: Base-Base interactions energy: -406.671 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.006 local terms energy: -163.770169 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -561.263180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.616660 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.010 local terms energy: -163.191178 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -557.056546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.679477 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.122 local terms energy: -145.383955 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -544.207282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.207282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428112 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.123 local terms energy: -148.729960 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -543.838093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.996414 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.004 local terms energy: -154.340550 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -45.801 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -537.021358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.021358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499849 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.123 local terms energy: -137.243174 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.345 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -487.571133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.571133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.922923 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.013 local terms energy: -124.246050 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -433.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.989519 (E_RNA) where: Base-Base interactions energy: -323.736 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.811 local terms energy: -113.442088 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133951 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.041 local terms energy: -165.196296 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.749 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -571.951075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338836 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.032 local terms energy: -156.595475 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -49.173 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -563.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248079 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.029 local terms energy: -160.209234 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -561.123839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489131 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.000 local terms energy: -162.560436 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -557.839865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277781 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.002 local terms energy: -148.439559 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -545.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408976 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.018 local terms energy: -148.286343 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -50.345 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -544.076462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516593 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.011 local terms energy: -151.837505 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -549.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573274 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.240 local terms energy: -152.296949 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -492.399661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673137 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -130.664 Base-Backbone interact. energy: 0.056 local terms energy: -127.429499 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -446.795942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.795942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.116261 (E_RNA) where: Base-Base interactions energy: -325.336 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.746 local terms energy: -124.034081 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 3.320 (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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -583.074091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302367 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.001 local terms energy: -158.906591 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -572.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214947 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.007 local terms energy: -159.078416 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -51.570 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -574.910764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615179 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.258 local terms energy: -157.992609 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -563.766257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994266 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -160.650 Base-Backbone interact. energy: 0.827 local terms energy: -156.050422 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -550.653916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.653916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.270722 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.008 local terms energy: -153.293985 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.266 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -546.018371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847095 (E_RNA) where: Base-Base interactions energy: -390.016 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.009 local terms energy: -156.822273 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.902 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -539.883959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.255625 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.008 local terms energy: -150.132803 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -45.948 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -546.266223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692599 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.002 local terms energy: -144.945271 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -46.026 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -473.377597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.377597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.110081 (E_RNA) where: Base-Base interactions energy: -343.051 where: short stacking energy: -127.303 Base-Backbone interact. energy: 0.090 local terms energy: -132.353778 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -453.251984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.251984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.281283 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -126.214 Base-Backbone interact. energy: -0.365 local terms energy: -112.620544 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -581.977194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160675 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.003 local terms energy: -158.898930 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -580.507837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662413 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.002 local terms energy: -165.233933 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -572.937648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308746 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.017 local terms energy: -167.094608 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -564.926156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206073 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.010 local terms energy: -155.657972 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -557.710527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100643 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.049 local terms energy: -142.421071 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -548.379353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.587723 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.156 local terms energy: -155.316306 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.541 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: 181 Temperature: 1.200000 Total energy: -545.590410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367635 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.001 local terms energy: -143.340136 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -544.963848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499690 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.001 local terms energy: -144.511427 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -469.293346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131298 (E_RNA) where: Base-Base interactions energy: -353.349 where: short stacking energy: -129.833 Base-Backbone interact. energy: 0.247 local terms energy: -117.029276 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -445.684249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511656 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -119.907 Base-Backbone interact. energy: 4.602 local terms energy: -110.262399 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 2.827 (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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -582.217528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.217528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700830 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -169.551166 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.987 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -570.163764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400328 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -152.511 Base-Backbone interact. energy: 1.710 local terms energy: -158.218863 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -46.304 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -569.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570954 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.240 local terms energy: -159.948864 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.063 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -570.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420791 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -157.684 Base-Backbone interact. energy: 0.946 local terms energy: -155.610427 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -556.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086722 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.000 local terms energy: -152.413104 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -47.763 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -550.482613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034675 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -153.861 Base-Backbone interact. energy: 0.014 local terms energy: -146.290408 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -48.773 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -544.451476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816897 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.000 local terms energy: -150.021325 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -519.457042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.457042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199161 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.004 local terms energy: -131.553295 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.209 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -464.789159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.789159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238316 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -128.703 Base-Backbone interact. energy: 2.161 local terms energy: -122.974274 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -38.924 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -441.283878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.283878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.407899 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.689 local terms energy: -122.204163 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -578.892658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305514 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.003 local terms energy: -159.289486 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -50.350 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -581.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059450 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.813432 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -574.610907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973360 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.011 local terms energy: -162.119598 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -564.993331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330043 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.240 local terms energy: -157.350008 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -555.534512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034215 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.075 local terms energy: -155.009696 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -547.740006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284714 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -156.544 Base-Backbone interact. energy: 0.313 local terms energy: -147.718857 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -526.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506030 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -149.590 Base-Backbone interact. energy: 1.657 local terms energy: -131.596865 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -521.301960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.301960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.714558 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.016 local terms energy: -135.490493 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.122 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -516.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629438 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -138.147 Base-Backbone interact. energy: 2.318 local terms energy: -146.684839 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -436.172337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.172337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.727507 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.130 local terms energy: -117.623884 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -581.833134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123681 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.042 local terms energy: -157.974281 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -53.001 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -580.014302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093856 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.007 local terms energy: -165.686604 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.521 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -579.008888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266080 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.042 local terms energy: -163.347136 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.071 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -563.668460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220272 (E_RNA) where: Base-Base interactions energy: -410.449 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.007 local terms energy: -153.763649 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -562.800475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183107 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.003 local terms energy: -157.729795 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -52.066 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -545.070980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534923 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -160.376 Base-Backbone interact. energy: 0.020 local terms energy: -135.812320 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.464 (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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -527.206290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658772 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.580 local terms energy: -144.221156 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -517.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725010 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.795 local terms energy: -141.958312 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 1.077 (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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -548.294536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591907 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.001 local terms energy: -155.603557 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -49.614 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -443.708184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.708184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.479563 (E_RNA) where: Base-Base interactions energy: -335.410 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.362 local terms energy: -110.707814 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -587.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001025 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.001 local terms energy: -165.099874 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.988 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -578.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878769 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.007 local terms energy: -151.109440 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -567.822502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992420 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.058 local terms energy: -162.587877 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.411 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -565.071167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219264 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.122 local terms energy: -163.487484 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -555.552739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367254 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.031 local terms energy: -151.138616 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -550.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919889 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.013 local terms energy: -148.616070 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -533.730893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171692 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.006 local terms energy: -144.055369 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -540.203456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856641 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.148383 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -516.144162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534154 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.039 local terms energy: -135.092109 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -452.535120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.535120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.142826 (E_RNA) where: Base-Base interactions energy: -344.230 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.278 local terms energy: -111.635176 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -580.582944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.852753 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.157 local terms energy: -163.293486 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.186792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416587 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.001 local terms energy: -171.883786 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -556.617830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150728 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.011 local terms energy: -147.083240 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -47.941 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -565.207476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508944 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.157 local terms energy: -161.665576 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.776 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -560.258208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.474321 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.042 local terms energy: -148.705821 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.181 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -545.284721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571551 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.248 local terms energy: -147.678530 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -545.482001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.946162 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.006 local terms energy: -146.697262 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -537.929921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.109461 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.013 local terms energy: -144.630767 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -465.349656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.349656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.239925 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -130.709 Base-Backbone interact. energy: 2.438 local terms energy: -124.483523 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -500.697927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.697927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352221 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.016 local terms energy: -128.868923 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -582.152534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253484 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.000 local terms energy: -162.333456 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -48.873 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: 187 Temperature: 0.950000 Total energy: -581.036585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134227 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.005 local terms energy: -155.849176 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -555.641761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.641761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.105995 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.761621 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -572.061598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124630 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.003 local terms energy: -151.085463 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -553.464598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598238 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.001 local terms energy: -157.097827 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -542.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499066 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.001 local terms energy: -145.739363 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -544.074913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321503 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.158 local terms energy: -145.491010 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -477.413300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.378503 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.054 local terms energy: -131.968964 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -511.246808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.246808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.508512 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.043 local terms energy: -129.483961 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -493.943702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.943702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786931 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.044 local terms energy: -127.495395 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -590.350751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.350751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850054 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.001 local terms energy: -167.656482 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.305 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -578.680104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955217 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.846453 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -566.337544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606418 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.009 local terms energy: -149.396880 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.893 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -560.050881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.756274 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.188 local terms energy: -153.814792 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -562.271341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417107 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.001 local terms energy: -156.884664 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -556.852642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.149309 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.022 local terms energy: -150.022754 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -548.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078679 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.022 local terms energy: -146.847989 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -481.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451906 (E_RNA) where: Base-Base interactions energy: -360.229 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.008 local terms energy: -122.214315 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -512.851747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.851747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427178 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.044 local terms energy: -134.990485 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -489.819864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.055837 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -132.896 Base-Backbone interact. energy: 0.665 local terms energy: -133.033406 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 2.236 (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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -587.456363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609729 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.123 local terms energy: -172.087362 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -582.500016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654878 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.062 local terms energy: -167.507770 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -578.401869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595445 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.289 local terms energy: -160.797200 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.504 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.623972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.414672 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.000 local terms energy: -157.330847 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -547.977192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474830 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.044434 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -556.924341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.127065 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.239 local terms energy: -160.216267 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.761 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -551.995439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.995439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575057 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.122 local terms energy: -151.583396 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -513.318718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771503 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.002 local terms energy: -129.514898 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -464.921683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.921683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.455284 (E_RNA) where: Base-Base interactions energy: -340.975 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.527 local terms energy: -128.953769 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 5.534 (S_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: 189 Temperature: 1.350000 Total energy: -491.600602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.600602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.521766 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -134.831 Base-Backbone interact. energy: 0.679 local terms energy: -129.815756 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -587.326392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885123 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.001 local terms energy: -172.069592 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -580.094120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450334 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.015 local terms energy: -168.735539 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -571.364373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.364373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754371 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.441546 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -575.129649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.129649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576325 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.869 local terms energy: -157.077483 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -564.037305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196282 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.002 local terms energy: -156.089167 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -540.167783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.167783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565103 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.029 local terms energy: -142.952453 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -546.979531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650392 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.004 local terms energy: -142.302176 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -506.786241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893070 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.031 local terms energy: -135.293621 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -483.296518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.296518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.400451 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -132.393 Base-Backbone interact. energy: 0.061 local terms energy: -122.815072 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -459.506195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.506195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.502073 (E_RNA) where: Base-Base interactions energy: -333.482 where: short stacking energy: -120.598 Base-Backbone interact. energy: 1.432 local terms energy: -129.452458 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -585.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428825 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.049927 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -575.587504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758928 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.000 local terms energy: -162.571139 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -568.876459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282617 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.009 local terms energy: -153.504094 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -567.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610982 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.003 local terms energy: -155.972011 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -564.699376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272347 (E_RNA) where: Base-Base interactions energy: -403.006 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.000 local terms energy: -162.265952 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.292 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -559.496419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.939630 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -156.355 Base-Backbone interact. energy: 0.232 local terms energy: -157.844260 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.533 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -536.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405714 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.030 local terms energy: -145.957041 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -47.493 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -509.930935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669865 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.049 local terms energy: -119.602117 where: bonds (distance) C4'-P energy: -7.801 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -485.254608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.254608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.456917 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.066 local terms energy: -136.103208 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -455.492782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.492782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.434029 (E_RNA) where: Base-Base interactions energy: -332.667 where: short stacking energy: -115.386 Base-Backbone interact. energy: 0.023 local terms energy: -125.790267 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -589.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855425 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.608 local terms energy: -169.691723 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.237 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -579.622234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.622234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937227 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.002 local terms energy: -161.936024 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -582.071787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.376691 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.575 local terms energy: -161.768869 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.580 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -565.486103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.738506 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.168 local terms energy: -149.033886 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.753 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: 192 Temperature: 1.100000 Total energy: -564.350697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872292 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.002 local terms energy: -157.454250 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -563.608915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201187 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.024 local terms energy: -162.152904 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -542.056047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334099 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.008 local terms energy: -146.426185 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -529.362246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.362246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.627284 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.001 local terms energy: -143.380405 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -47.694 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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -448.494512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.494512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.368204 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -116.209 Base-Backbone interact. energy: 0.553 local terms energy: -119.029606 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -469.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990408 (E_RNA) where: Base-Base interactions energy: -357.787 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.774 local terms energy: -113.429462 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -584.293676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496941 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.002 local terms energy: -167.863759 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -577.639933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765283 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -158.483892 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.706 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: 193 Temperature: 1.000000 Total energy: -571.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658532 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.577 local terms energy: -164.443642 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.742 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -560.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402479 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.000 local terms energy: -156.492182 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.688 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -551.656589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.656589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715143 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.340932 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -539.036618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707931 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.101 local terms energy: -153.197820 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -541.042794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468211 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.596 local terms energy: -146.245461 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -527.242953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.242953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631767 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.020 local terms energy: -138.396163 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -458.399496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.399496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.357476 (E_RNA) where: Base-Base interactions energy: -346.093 where: short stacking energy: -126.976 Base-Backbone interact. energy: 0.439 local terms energy: -114.703590 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -6.542 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.958 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -461.401548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.401548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.854941 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.686 local terms energy: -119.141304 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 4.453 (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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -579.465840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405667 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.175 local terms energy: -166.185034 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -580.843665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028322 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.239 local terms energy: -156.915115 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -581.369471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867470 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.000 local terms energy: -165.253068 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -568.049204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510560 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.241 local terms energy: -160.216471 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.056 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -541.122850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.779649 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.486 local terms energy: -146.404339 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -47.801 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -548.230777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447311 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.616 local terms energy: -156.918327 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -544.523025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153786 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.001 local terms energy: -142.684987 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -544.769405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152774 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.280 local terms energy: -137.695558 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -460.059513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.059513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.284537 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.393 local terms energy: -119.314212 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.225 (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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -467.049853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.049853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.591681 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -131.945 Base-Backbone interact. energy: 1.207 local terms energy: -121.112921 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -580.821085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976174 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.002 local terms energy: -165.670100 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -593.139039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301074 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.000 local terms energy: -166.760818 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.901 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -571.845929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.845929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171994 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -165.507 Base-Backbone interact. energy: 0.118 local terms energy: -150.159740 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -557.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.209197 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.008 local terms energy: -151.616549 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -47.443 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -559.219999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546603 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.283509 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -544.845986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017635 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.211 local terms energy: -138.330308 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.952 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: 195 Temperature: 1.200000 Total energy: -536.131934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599650 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.085 local terms energy: -140.243401 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -48.316 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -544.677943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176184 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.044 local terms energy: -137.614392 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -452.193338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.376256 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -114.792 Base-Backbone interact. energy: -1.111 local terms energy: -116.504033 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -460.763600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.763600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.076805 (E_RNA) where: Base-Base interactions energy: -340.726 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.068 local terms energy: -121.627085 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -585.585849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846882 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.002 local terms energy: -172.801968 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -572.364544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472803 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.001 local terms energy: -162.343059 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -557.347628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800391 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.002 local terms energy: -136.031379 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -567.761536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.761536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817332 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.280 local terms energy: -156.563556 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -549.041779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.041779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652763 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.243 local terms energy: -154.787041 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -559.904351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341889 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.001 local terms energy: -145.474094 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -547.129864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124488 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.022 local terms energy: -153.649098 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -531.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306880 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.241 local terms energy: -143.243238 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -481.413026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.413026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399821 (E_RNA) where: Base-Base interactions energy: -351.591 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.542 local terms energy: -130.496197 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -432.064041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.064041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.787785 (E_RNA) where: Base-Base interactions energy: -316.164 where: short stacking energy: -109.876 Base-Backbone interact. energy: 2.653 local terms energy: -121.277500 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 2.724 (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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -587.279827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331116 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.003 local terms energy: -160.506718 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.464 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -572.544956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127716 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.003 local terms energy: -159.412181 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.976 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -570.321542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591554 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.000 local terms energy: -161.310431 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.121851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736937 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.837 local terms energy: -158.915879 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -549.397575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.397575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169277 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.337 local terms energy: -143.305417 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -548.782293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401359 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.003 local terms energy: -151.724483 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -534.790058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459687 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.046 local terms energy: -141.166353 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.459774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.427801 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.012 local terms energy: -130.581334 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -522.014325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421217 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.283 local terms energy: -133.836202 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -424.639989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.639989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.777681 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -111.695 Base-Backbone interact. energy: 0.730 local terms energy: -116.569931 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 3.138 (S_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: 198 Temperature: 0.900000 Total energy: -573.959820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.959820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588671 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.004 local terms energy: -171.220363 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -574.021158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253241 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.002 local terms energy: -156.475138 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.971 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -570.326679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777047 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -153.857 Base-Backbone interact. energy: 0.357 local terms energy: -165.600650 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -561.163004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351506 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.001 local terms energy: -157.647056 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -555.857612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057361 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.001 local terms energy: -149.700535 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.315 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -552.045302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.577307 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.009 local terms energy: -159.025663 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -546.768832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997048 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.644 local terms energy: -147.084459 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -50.411 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -494.115647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.115647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.749138 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -130.304 Base-Backbone interact. energy: 0.784 local terms energy: -128.257115 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -534.394874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.394874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740919 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.012 local terms energy: -132.971607 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -443.713752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.713752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.544458 (E_RNA) where: Base-Base interactions energy: -330.962 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.899 local terms energy: -118.683374 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 6.831 (S_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: 199 Temperature: 0.900000 Total energy: -579.843691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308284 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.011 local terms energy: -165.047758 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.471 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -575.327561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896844 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.041 local terms energy: -162.695124 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508079 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.212 local terms energy: -171.765717 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -563.689617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402431 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.005 local terms energy: -163.312286 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.257 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -572.834491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642243 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.001 local terms energy: -168.326803 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.802 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.351591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.351591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640151 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.001 local terms energy: -150.274125 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -543.735545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406041 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.000 local terms energy: -150.547673 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -492.482245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.924247 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.024 local terms energy: -131.580332 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -525.333762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.838818 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.127 local terms energy: -127.194289 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -47.576 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -461.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898781 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.385 local terms energy: -129.054821 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -578.369160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.369160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660505 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.011 local terms energy: -159.128753 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -574.079700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815830 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -155.340 Base-Backbone interact. energy: 1.676 local terms energy: -157.631559 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -578.171444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512651 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.000 local terms energy: -171.198408 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -569.791834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.114009 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.000 local terms energy: -152.364250 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -558.716236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479373 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.000 local terms energy: -153.558129 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -556.090337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565914 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.001 local terms energy: -151.461623 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -548.582355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688082 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.042 local terms energy: -141.853303 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -484.557781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.557781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990472 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -130.478 Base-Backbone interact. energy: -0.004 local terms energy: -132.345252 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -527.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.482882 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.335 local terms energy: -133.915860 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -49.534 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -457.190241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.190241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.689096 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -129.255 Base-Backbone interact. energy: 0.938 local terms energy: -125.796571 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -582.982567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134971 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.118 local terms energy: -160.565047 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -578.414234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819498 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.268 local terms energy: -163.252359 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -562.281630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465850 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.002 local terms energy: -156.008754 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -567.811024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300713 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.000 local terms energy: -158.238098 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -553.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906586 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.000 local terms energy: -147.612578 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -47.726 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -552.454505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995913 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.001 local terms energy: -148.841422 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.951 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -542.734168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.514404 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.002 local terms energy: -145.907817 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.757 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -509.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652842 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -131.560 Base-Backbone interact. energy: -0.293 local terms energy: -134.772144 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -481.996126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.996126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.457959 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -126.027 Base-Backbone interact. energy: 3.838 local terms energy: -116.825870 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -456.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.288353 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.194 local terms energy: -128.656780 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.287 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -590.748554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212396 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.123 local terms energy: -169.991689 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.921 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -577.500580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.500580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737369 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.042 local terms energy: -165.511100 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -571.498612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833272 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.000 local terms energy: -163.543276 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -562.780831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113249 (E_RNA) where: Base-Base interactions energy: -410.382 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.179 local terms energy: -152.551467 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.435 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -550.546547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.685102 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.401 local terms energy: -148.011394 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -551.086137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746143 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -156.043 Base-Backbone interact. energy: 0.507 local terms energy: -143.133737 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -548.382233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.651751 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -151.706 Base-Backbone interact. energy: 0.531 local terms energy: -139.305460 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -512.080617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.080617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387688 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.060 local terms energy: -134.697767 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.662 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -459.890032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.890032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.827811 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -120.538 Base-Backbone interact. energy: 0.225 local terms energy: -126.958434 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.938 (S_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: 202 Temperature: 1.350000 Total energy: -459.065719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.065719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510720 (E_RNA) where: Base-Base interactions energy: -341.436 where: short stacking energy: -126.831 Base-Backbone interact. energy: 0.248 local terms energy: -120.431679 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -596.449397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588905 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.361 local terms energy: -174.129725 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -581.128572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271248 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.127 local terms energy: -159.526037 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.582 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -567.061995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.187324 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.008 local terms energy: -155.531678 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -550.742317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011619 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.003 local terms energy: -137.882988 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -551.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319042 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.126 local terms energy: -150.129357 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -543.453156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053554 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.002 local terms energy: -143.761749 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -540.269560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.269560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986561 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.170 local terms energy: -144.150686 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -514.304810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.960439 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -146.432 Base-Backbone interact. energy: 0.281 local terms energy: -125.724807 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -448.576822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.576822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.930173 (E_RNA) where: Base-Base interactions energy: -325.817 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.156 local terms energy: -124.956707 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.353 (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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -469.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.199484 (E_RNA) where: Base-Base interactions energy: -345.816 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.398 local terms energy: -124.985564 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.713 (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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -581.912700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171979 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.004 local terms energy: -151.356738 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -575.351782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460045 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.160 local terms energy: -157.918599 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -569.191701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487967 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.001 local terms energy: -156.702498 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -560.094873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.529558 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.005 local terms energy: -153.436186 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -549.428539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387846 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.003 local terms energy: -146.538922 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -536.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.436742 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.002 local terms energy: -144.534634 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -542.796861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.908047 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.029 local terms energy: -142.646219 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -45.502 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -506.736895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.736895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425105 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.131 local terms energy: -122.378754 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -40.520 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -473.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.072237 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -118.843 Base-Backbone interact. energy: 0.295 local terms energy: -126.052386 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -458.806750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441781 (E_RNA) where: Base-Base interactions energy: -327.241 where: short stacking energy: -117.697 Base-Backbone interact. energy: 0.344 local terms energy: -137.545204 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -585.034059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323095 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.001 local terms energy: -163.485338 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -570.417262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535534 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.075 local terms energy: -152.584359 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -577.544121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054986 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.004 local terms energy: -153.591209 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -566.379369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.019015 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.002 local terms energy: -151.743787 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -556.679250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834424 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.002 local terms energy: -147.231542 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -550.941619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859003 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -145.766 Base-Backbone interact. energy: 1.587 local terms energy: -155.319879 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -535.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.124339 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.697 local terms energy: -147.495070 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -487.777020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787726 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.166 local terms energy: -128.938574 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -496.805557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372675 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -134.571 Base-Backbone interact. energy: 0.738 local terms energy: -122.470299 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -464.141269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.631920 (E_RNA) where: Base-Base interactions energy: -345.636 where: short stacking energy: -132.833 Base-Backbone interact. energy: 8.246 local terms energy: -129.241821 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -39.216 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -584.838463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067815 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.002 local terms energy: -161.955799 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.965 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -591.790911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232196 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.175 local terms energy: -165.138904 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -579.411778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119349 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.298952 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.321 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -556.255783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957040 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.061 local terms energy: -145.190477 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -569.752414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.752414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831348 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.002 local terms energy: -165.557693 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -559.436390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.600340 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.000 local terms energy: -149.406366 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -539.285102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866781 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.001 local terms energy: -150.040007 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -477.657849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658529 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -129.811 Base-Backbone interact. energy: 1.279 local terms energy: -112.033689 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -493.370259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155511 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.005 local terms energy: -124.822833 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -36.549 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -441.648469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.648469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062321 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.605 local terms energy: -125.712369 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -588.528626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873654 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.000 local terms energy: -164.132722 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -584.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937502 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.001 local terms energy: -164.846293 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.039 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -575.593626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791582 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.001 local terms energy: -162.457525 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -574.474390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778174 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.002 local terms energy: -161.697283 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.223 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -551.449807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.449807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055233 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.001 local terms energy: -152.191826 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -555.277100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587336 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.001 local terms energy: -146.224067 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -555.485841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818346 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.169 local terms energy: -153.641444 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -498.964317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.964317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070341 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -138.751 Base-Backbone interact. energy: 0.060 local terms energy: -123.830580 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -492.934603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688918 (E_RNA) where: Base-Base interactions energy: -357.270 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.131 local terms energy: -136.760983 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -428.728872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.728872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.119723 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -114.091 Base-Backbone interact. energy: 2.162 local terms energy: -115.285754 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 3.391 (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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -590.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490128 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.123 local terms energy: -169.210430 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -583.718600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966898 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.005 local terms energy: -165.865050 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -571.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650160 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.001 local terms energy: -162.533123 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -551.134797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.422940 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.020 local terms energy: -148.007664 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -546.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768554 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.040 local terms energy: -137.125197 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -554.251774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.251774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095143 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.003 local terms energy: -145.638903 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.804 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -547.667836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974091 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.002 local terms energy: -146.946494 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -487.248380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.248380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560326 (E_RNA) where: Base-Base interactions energy: -370.148 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.051 local terms energy: -118.360570 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -486.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050198 (E_RNA) where: Base-Base interactions energy: -351.627 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.056 local terms energy: -138.480120 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -447.106235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.106235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.947092 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.273 local terms energy: -131.910021 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 1.841 (S_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: 209 Temperature: 0.900000 Total energy: -580.270051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611144 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.002 local terms energy: -153.994608 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -584.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663306 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.003 local terms energy: -163.116853 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.892 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -574.526457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862852 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.003 local terms energy: -161.161112 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -553.999732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410510 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.008 local terms energy: -149.991467 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.490 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -561.480745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.480745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663548 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.238 local terms energy: -155.655776 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -540.466542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671952 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.006 local terms energy: -139.982290 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -47.799 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -552.465435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852378 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.055 local terms energy: -151.120816 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -501.440136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.440136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.929643 (E_RNA) where: Base-Base interactions energy: -375.846 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.032 local terms energy: -126.052284 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -487.840304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828354 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -131.885 Base-Backbone interact. energy: 0.582 local terms energy: -127.590586 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -462.138315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.138315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.072983 (E_RNA) where: Base-Base interactions energy: -340.629 where: short stacking energy: -122.653 Base-Backbone interact. energy: -1.424 local terms energy: -127.019996 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -589.501715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.501715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634290 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.156 local terms energy: -161.618913 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.983 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -586.449243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537303 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.244 local terms energy: -166.395587 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -566.312194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777556 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.938792 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -45.463 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -567.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707254 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.002 local terms energy: -161.959545 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -563.640098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826331 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.000 local terms energy: -164.563658 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -48.728 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: 210 Temperature: 1.150000 Total energy: -546.363812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.363812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632270 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.002 local terms energy: -148.462463 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -548.228955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.670318 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.002 local terms energy: -156.362590 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -488.875703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731900 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.013 local terms energy: -130.587234 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -482.353067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.353067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.861371 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.011 local terms energy: -129.124310 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -456.935327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435207 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.935 local terms energy: -121.747294 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -585.979021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495520 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.045 local terms energy: -168.898092 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -572.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273181 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.005 local terms energy: -155.590667 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -574.997098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096742 (E_RNA) where: Base-Base interactions energy: -413.868 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.002 local terms energy: -161.227090 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -571.339332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.339332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520207 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.285070 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -571.703201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846069 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.216 local terms energy: -163.813724 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.105 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -550.978758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735479 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.023 local terms energy: -145.875031 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -543.184749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.694785 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.010 local terms energy: -153.639760 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -485.035787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958150 (E_RNA) where: Base-Base interactions energy: -357.002 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.005 local terms energy: -128.951567 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -41.212 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -476.476812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.476812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.508461 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.110 local terms energy: -131.295417 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -438.425626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.425626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.280446 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -121.853 Base-Backbone interact. energy: 3.142 local terms energy: -101.762126 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -585.192116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689233 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.041 local terms energy: -167.007346 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.831 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -580.535430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216210 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.029 local terms energy: -163.162593 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -46.951 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -572.656835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859278 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.125 local terms energy: -155.595803 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -558.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170429 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.086 local terms energy: -148.250750 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -553.652536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752510 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.013 local terms energy: -144.384064 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -552.936958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227347 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.068 local terms energy: -151.233792 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.993 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -498.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176941 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.001 local terms energy: -138.009911 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -527.352002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.352002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.737570 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.003 local terms energy: -131.964373 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -468.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.116030 (E_RNA) where: Base-Base interactions energy: -344.824 where: short stacking energy: -124.953 Base-Backbone interact. energy: 1.450 local terms energy: -131.741632 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 6.792 (S_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: 212 Temperature: 1.350000 Total energy: -466.940179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.940179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.996766 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -123.003 Base-Backbone interact. energy: 1.416 local terms energy: -123.636064 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -595.844305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.960125 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.013 local terms energy: -171.261623 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -576.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191040 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.007 local terms energy: -162.551948 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -564.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281686 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.084 local terms energy: -156.755440 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -561.341783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448521 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.003 local terms energy: -149.382487 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -557.614011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875107 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.004 local terms energy: -139.643659 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.415113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738721 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.002 local terms energy: -149.334316 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.986 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: 213 Temperature: 1.200000 Total energy: -502.198570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.198570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945794 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.067 local terms energy: -122.182242 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -41.267 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -536.672738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.943863 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.007 local terms energy: -148.864967 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -490.233366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.233366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936918 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -137.093 Base-Backbone interact. energy: 0.040 local terms energy: -130.874379 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 1.704 (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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -455.765122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.765122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.637184 (E_RNA) where: Base-Base interactions energy: -345.334 where: short stacking energy: -125.145 Base-Backbone interact. energy: -0.101 local terms energy: -113.202629 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -583.278222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405154 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.005 local terms energy: -164.525004 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.391 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: 214 Temperature: 0.950000 Total energy: -580.476185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953068 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.124 local terms energy: -165.245938 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -570.389552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526962 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.001 local terms energy: -162.662251 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -565.735066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106378 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.061 local terms energy: -150.853338 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -548.006844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562757 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -151.708 Base-Backbone interact. energy: 2.424 local terms energy: -145.697972 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -562.067057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189671 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.001 local terms energy: -149.655865 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -521.687250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.687250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660616 (E_RNA) where: Base-Base interactions energy: -387.281 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.061 local terms energy: -135.318840 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -517.483119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.483119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894163 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.240 local terms energy: -138.584542 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -492.806156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.806156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832781 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -132.918 Base-Backbone interact. energy: 5.606 local terms energy: -131.603343 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -455.305356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.305356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.736330 (E_RNA) where: Base-Base interactions energy: -325.735 where: short stacking energy: -116.245 Base-Backbone interact. energy: -1.147 local terms energy: -132.853854 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -586.119466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.119466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267610 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.003 local terms energy: -172.088665 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -573.409620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.655082 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.905962 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.037 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -571.701658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.245162 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.731771 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.677 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -567.783709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.955975 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.042 local terms energy: -152.415686 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -556.986997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201007 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.031 local terms energy: -154.320311 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.600 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -525.436278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.847310 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -149.642 Base-Backbone interact. energy: 1.872 local terms energy: -139.220861 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -48.589 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -546.954221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237095 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.001 local terms energy: -147.648971 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -520.403170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.006149 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.132 local terms energy: -139.919807 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -444.106201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.106201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.041789 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.161 local terms energy: -110.278249 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -30.365 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -461.810679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.810679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.357184 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.012 local terms energy: -125.832657 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -589.957270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019217 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -164.029 Base-Backbone interact. energy: 0.502 local terms energy: -164.535574 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.940 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -576.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900127 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.042 local terms energy: -158.389387 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.449 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -578.229551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523951 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.000 local terms energy: -166.215414 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -572.154058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279990 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.017 local terms energy: -158.351752 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -556.713653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.902503 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.001 local terms energy: -150.221360 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.610 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -525.471255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108756 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -139.127 Base-Backbone interact. energy: 2.292 local terms energy: -148.380579 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -551.105748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621166 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.046 local terms energy: -146.735130 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -523.031079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.342500 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.001 local terms energy: -134.128735 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -44.335 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -413.718022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.718022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.362374 (E_RNA) where: Base-Base interactions energy: -306.323 where: short stacking energy: -110.534 Base-Backbone interact. energy: 0.630 local terms energy: -114.669367 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -465.134660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.134660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999201 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.019 local terms energy: -110.600951 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -38.785 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -589.524928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.767793 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.807543 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -581.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939835 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.002 local terms energy: -165.572871 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.343 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -571.433490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022912 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.002 local terms energy: -162.564559 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.714 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: 217 Temperature: 1.050000 Total energy: -574.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029241 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.204174 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -558.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310316 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.008 local terms energy: -152.113241 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -547.823795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036554 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.012 local terms energy: -148.041940 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -528.486579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.486579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.528536 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.043 local terms energy: -131.788309 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -523.457096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232192 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.001 local terms energy: -148.611747 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -47.665 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -435.600518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.600518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.570696 (E_RNA) where: Base-Base interactions energy: -332.011 where: short stacking energy: -122.065 Base-Backbone interact. energy: -1.263 local terms energy: -110.296723 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 7.970 (S_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: 217 Temperature: 1.350000 Total energy: -478.231026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.124106 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -121.202 Base-Backbone interact. energy: 0.118 local terms energy: -129.435800 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -591.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331424 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.004 local terms energy: -161.085404 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.274 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -580.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517078 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.042 local terms energy: -158.198013 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -570.673588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.673588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270813 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -161.472 Base-Backbone interact. energy: 0.145 local terms energy: -151.329660 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -569.868465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396709 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.000 local terms energy: -148.975426 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -552.673254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953000 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.001 local terms energy: -147.456663 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -552.957389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751978 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.003 local terms energy: -152.661516 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.361 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -525.790721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336596 (E_RNA) where: Base-Base interactions energy: -383.326 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.011 local terms energy: -142.999263 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -518.086777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.452777 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.040 local terms energy: -132.749525 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -44.139 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -470.124329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.124329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.435022 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.026 local terms energy: -122.074039 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -414.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.237004 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.754 local terms energy: -113.506699 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 14.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -590.647787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031805 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -173.798229 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -583.304631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639137 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -159.133819 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -578.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943583 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.123 local terms energy: -163.935812 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.464 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -560.850838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.290130 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.001 local terms energy: -153.300368 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -561.271711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548416 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.969016 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -557.813209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963993 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.001 local terms energy: -146.186402 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -554.407083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.407083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581244 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.031 local terms energy: -146.121265 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -512.166812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682570 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -142.778 Base-Backbone interact. energy: 3.688 local terms energy: -132.102894 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -474.837291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.837291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.152251 (E_RNA) where: Base-Base interactions energy: -343.677 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.118 local terms energy: -135.073441 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -393.029420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.407102 (E_RNA) where: Base-Base interactions energy: -282.624 where: short stacking energy: -106.132 Base-Backbone interact. energy: 2.742 local terms energy: -124.524500 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -583.630450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000053 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.001 local terms energy: -159.503870 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.070 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -581.647273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797319 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.187926 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -569.450908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.605803 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.002 local terms energy: -153.025375 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -561.940189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294805 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -158.921 Base-Backbone interact. energy: 0.140 local terms energy: -137.881615 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -556.260640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.260640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009583 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.440198 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -557.310075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.310075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462471 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.001 local terms energy: -146.648095 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.462 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -528.135945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754601 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.047 local terms energy: -137.457336 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -521.331595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.331595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.940515 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.002 local terms energy: -150.003713 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -471.242329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.242329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.274567 (E_RNA) where: Base-Base interactions energy: -347.474 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.275 local terms energy: -125.785670 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -407.184986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.184986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.334970 (E_RNA) where: Base-Base interactions energy: -321.440 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.021 local terms energy: -91.874488 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 6.150 (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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -590.702991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193804 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.001 local terms energy: -168.692054 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -52.767 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -586.025558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213308 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.000 local terms energy: -161.938757 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -559.343337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.343337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848945 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.001 local terms energy: -150.765998 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.516 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -570.604414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050399 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.002 local terms energy: -156.251620 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.971 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -561.366790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661820 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.001 local terms energy: -152.735679 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -554.916079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417511 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.001 local terms energy: -150.568712 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -531.554641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736177 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.042 local terms energy: -136.470423 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -45.436 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -529.558480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907867 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.002 local terms energy: -139.905185 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -46.214 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -492.445794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.445794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741231 (E_RNA) where: Base-Base interactions energy: -363.339 where: short stacking energy: -132.545 Base-Backbone interact. energy: 1.411 local terms energy: -131.813199 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 1.295 (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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -379.694507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.694507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.026864 (E_RNA) where: Base-Base interactions energy: -278.206 where: short stacking energy: -88.126 Base-Backbone interact. energy: 0.190 local terms energy: -111.010930 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -590.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295892 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.003 local terms energy: -161.766398 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.134 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: 222 Temperature: 0.950000 Total energy: -588.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676086 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -164.840809 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -570.191769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594733 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.004 local terms energy: -147.966887 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -566.160384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411360 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.077 local terms energy: -153.541355 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -561.755967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006881 (E_RNA) where: Base-Base interactions energy: -407.780 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.280 local terms energy: -153.946955 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -551.444812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770141 (E_RNA) where: Base-Base interactions energy: -398.231 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.313 local terms energy: -153.225871 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -537.555656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.555656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911887 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.012 local terms energy: -143.014055 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -527.339033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604837 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.089 local terms energy: -152.364280 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -508.108239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441598 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -135.906 Base-Backbone interact. energy: 0.324 local terms energy: -135.812173 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -437.130915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.130915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908447 (E_RNA) where: Base-Base interactions energy: -325.212 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.531 local terms energy: -123.165049 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 11.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -588.900565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416367 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.025 local terms energy: -165.008686 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -574.244356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432513 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.001 local terms energy: -154.545250 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -569.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305088 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.002 local terms energy: -161.228288 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -558.122180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.122180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319276 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.001 local terms energy: -147.385317 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -550.865979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042168 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.529 local terms energy: -145.173523 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -46.763 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: 223 Temperature: 1.150000 Total energy: -546.359425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327445 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.018 local terms energy: -150.292951 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -536.280563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636020 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.008 local terms energy: -140.964275 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.148704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.981356 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -143.174 Base-Backbone interact. energy: 2.962 local terms energy: -139.516983 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -517.872309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.417596 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.076 local terms energy: -133.603760 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.207 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -422.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849520 (E_RNA) where: Base-Base interactions energy: -322.036 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.942 local terms energy: -113.871430 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -590.963317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211987 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.003 local terms energy: -170.638599 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.993 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -583.712967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108451 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.000 local terms energy: -167.770325 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -563.338401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460930 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.001 local terms energy: -151.589309 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -573.641114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359545 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.004 local terms energy: -160.098606 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -558.273621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418226 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.008 local terms energy: -158.207985 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -535.985940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.578622 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.001 local terms energy: -144.158617 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -536.387165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952807 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.053 local terms energy: -140.471090 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -501.746942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.746942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315803 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -135.982 Base-Backbone interact. energy: 0.257 local terms energy: -137.079327 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 1.569 (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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -523.844833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.844833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433913 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -143.801 Base-Backbone interact. energy: 2.480 local terms energy: -141.236631 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -411.475320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.475320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.312752 (E_RNA) where: Base-Base interactions energy: -305.690 where: short stacking energy: -115.124 Base-Backbone interact. energy: 2.296 local terms energy: -112.917988 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -586.028358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.028358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483375 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.238 local terms energy: -164.111041 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.189 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -574.925873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406791 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.006 local terms energy: -161.582925 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -573.482711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624805 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.001 local terms energy: -153.607239 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -52.411 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -563.662807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925520 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.003 local terms energy: -155.123491 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -571.757199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918339 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.405 local terms energy: -154.309947 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -541.503038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627465 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.002 local terms energy: -142.702434 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -537.902160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.902160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.609154 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.001 local terms energy: -145.303993 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -536.733382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870339 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.010 local terms energy: -134.975900 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -502.926406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195172 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -133.977 Base-Backbone interact. energy: 0.981 local terms energy: -135.824371 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 1.269 (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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -455.793795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.793795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.665333 (E_RNA) where: Base-Base interactions energy: -328.766 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.258 local terms energy: -131.640722 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -584.013269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177322 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.000 local terms energy: -158.802977 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -577.317856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495598 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.122 local terms energy: -160.330695 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.877 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -571.522662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562542 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.004 local terms energy: -158.720828 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.591 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -571.217995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359663 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.001 local terms energy: -158.191875 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -561.689130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.689130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071537 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.002 local terms energy: -153.188122 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -544.367924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750621 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.001 local terms energy: -140.506452 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -547.671298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841604 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.017 local terms energy: -150.758303 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.287 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -535.125751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649801 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.002 local terms energy: -127.736486 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -488.079293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987460 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -128.889 Base-Backbone interact. energy: 0.597 local terms energy: -130.720747 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -471.323118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.780363 (E_RNA) where: Base-Base interactions energy: -351.022 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.228 local terms energy: -121.529884 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -585.181666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265689 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.242 local terms energy: -163.542678 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.589 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -589.729835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019222 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.127 local terms energy: -165.280684 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -574.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555248 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.007 local terms energy: -156.948973 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.220 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -561.210230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746539 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.158 local terms energy: -150.294498 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -551.965707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.491324 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.000 local terms energy: -151.379474 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -554.013462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369504 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.007 local terms energy: -158.962790 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -539.263533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845415 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.003 local terms energy: -140.558819 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -529.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546653 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.000 local terms energy: -146.893013 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -504.451948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.451948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607671 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -135.991 Base-Backbone interact. energy: 3.087 local terms energy: -136.229892 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -453.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736130 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.296 local terms energy: -113.717380 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -586.221754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.221754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433518 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.001 local terms energy: -165.959990 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -50.926 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -582.132294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566301 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -167.069766 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -578.070337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177900 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.241 local terms energy: -158.357023 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.048 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: 228 Temperature: 1.050000 Total energy: -565.048527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649055 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.009 local terms energy: -159.474349 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -556.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713245 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -155.262 Base-Backbone interact. energy: 0.506 local terms energy: -148.508385 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -545.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485840 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.020 local terms energy: -146.187517 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -533.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847868 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.001 local terms energy: -130.888854 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -523.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288501 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.173 local terms energy: -146.711997 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -472.446037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.843319 (E_RNA) where: Base-Base interactions energy: -357.944 where: short stacking energy: -126.874 Base-Backbone interact. energy: 1.453 local terms energy: -118.351673 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 2.397 (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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -471.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241951 (E_RNA) where: Base-Base interactions energy: -345.932 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.686 local terms energy: -125.623450 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.588 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -581.756973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836916 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.744556 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -587.534123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870404 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.002 local terms energy: -166.881939 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -578.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.156186 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.002 local terms energy: -168.977631 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.037 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -559.192620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765837 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -153.939 Base-Backbone interact. energy: 1.315 local terms energy: -156.961863 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -561.459413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.972601 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.292 local terms energy: -149.473405 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.332 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -552.723825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165926 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.868830 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -536.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217117 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.134 local terms energy: -145.333298 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -519.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.857227 (E_RNA) where: Base-Base interactions energy: -377.652 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.001 local terms energy: -142.204866 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -470.208893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.208893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315602 (E_RNA) where: Base-Base interactions energy: -341.962 where: short stacking energy: -129.583 Base-Backbone interact. energy: 1.905 local terms energy: -132.258665 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.501 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -479.477264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.477264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.946123 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -126.402 Base-Backbone interact. energy: 2.958 local terms energy: -127.069897 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -588.541443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798566 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.128 local terms energy: -171.526764 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -577.354393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442792 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.001 local terms energy: -156.761508 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -582.579604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785196 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.002 local terms energy: -165.323310 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -570.945426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208136 (E_RNA) where: Base-Base interactions energy: -404.671 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.000 local terms energy: -166.536389 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -542.425869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543619 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.003 local terms energy: -136.304497 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -46.536 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -559.122457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960920 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.011 local terms energy: -157.758607 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -540.399201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.399201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929746 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.047 local terms energy: -141.566167 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -525.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.313759 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.004 local terms energy: -151.626193 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -501.847569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299021 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.019 local terms energy: -136.310540 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -451.239440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.239440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.132614 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.333 local terms energy: -120.052693 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -584.640341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121843 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.122 local terms energy: -162.889434 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -578.876603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246741 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.007 local terms energy: -166.021500 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.545 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -564.079192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318264 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.011 local terms energy: -155.790939 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -563.482079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650860 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -151.990 Base-Backbone interact. energy: 0.296 local terms energy: -157.945245 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -551.055359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.297387 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.000 local terms energy: -153.873923 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.993 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -544.770060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453307 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.010 local terms energy: -149.962195 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -558.216754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568930 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.000 local terms energy: -158.502355 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -526.477313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016442 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.004 local terms energy: -129.435569 where: bonds (distance) C4'-P energy: -4.310 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -43.038 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -502.488744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.488744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634519 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -124.762 Base-Backbone interact. energy: 1.052 local terms energy: -131.991528 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.146 (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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -459.071851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892731 (E_RNA) where: Base-Base interactions energy: -341.200 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.135 local terms energy: -120.557330 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -585.798583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202810 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.002 local terms energy: -166.101613 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -50.187 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -581.494452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547197 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.470 local terms energy: -168.790619 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -569.807062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960189 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.001 local terms energy: -161.520985 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -560.413080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795251 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.003 local terms energy: -146.382893 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -559.842026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710979 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.239 local terms energy: -156.522246 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -562.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.871633 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.456 local terms energy: -145.804008 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -541.903839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453857 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.001 local terms energy: -139.566298 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.680 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -551.240875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941413 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.003 local terms energy: -154.514941 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.071 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -483.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928077 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -131.952 Base-Backbone interact. energy: -1.069 local terms energy: -115.522470 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -488.363889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.363889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.797192 (E_RNA) where: Base-Base interactions energy: -347.580 where: short stacking energy: -124.122 Base-Backbone interact. energy: 1.607 local terms energy: -143.824926 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -597.333447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439063 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.002 local terms energy: -167.909507 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.626 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -581.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176293 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.060693 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -567.118368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567567 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.243 local terms energy: -157.561181 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -576.611418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257045 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.002 local terms energy: -157.783336 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -560.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151151 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.002 local terms energy: -149.268350 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -50.256 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -547.853314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109566 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.580 local terms energy: -140.051203 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.805 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -546.850182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453635 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.004 local terms energy: -144.158160 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -48.701 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -534.302363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797078 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.001 local terms energy: -131.260721 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -48.622 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -478.898068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135095 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -131.216 Base-Backbone interact. energy: 1.486 local terms energy: -123.040894 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -487.787940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498476 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -138.538 Base-Backbone interact. energy: 0.282 local terms energy: -114.759610 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -586.144330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.366529 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.001 local terms energy: -162.861914 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -579.933564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064049 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.003 local terms energy: -158.517900 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.889 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -572.502177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.888823 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.000 local terms energy: -152.243559 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.253 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -567.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294047 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.238 local terms energy: -157.983516 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -558.986561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139661 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.003 local terms energy: -143.055349 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -544.648191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417429 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.001 local terms energy: -141.090758 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.754 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: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -547.309710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.309710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933921 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.952507 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.193 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -544.649303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963759 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.215719 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -504.380229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.485107 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -139.755 Base-Backbone interact. energy: 0.273 local terms energy: -137.419529 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -40.835 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -472.379002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.379002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171479 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.727 local terms energy: -128.106709 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -586.070293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212818 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.002 local terms energy: -158.967428 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.364 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -579.285129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368264 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.001 local terms energy: -167.544599 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -573.128332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342263 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.041 local terms energy: -157.419413 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -568.620504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762122 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.290 local terms energy: -164.455008 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -562.444489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734402 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.239 local terms energy: -157.533533 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -551.136971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.528597 (E_RNA) where: Base-Base interactions energy: -394.980 where: short stacking energy: -149.120 Base-Backbone interact. energy: 0.095 local terms energy: -156.644089 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.007 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -541.802225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184473 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.002 local terms energy: -146.232617 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.612 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -498.889484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.347587 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -139.559 Base-Backbone interact. energy: 5.679 local terms energy: -109.908335 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -541.753359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.282521 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.005 local terms energy: -149.200935 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.398 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -468.743592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585116 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.478 local terms energy: -128.612362 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -586.193797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576147 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.001 local terms energy: -166.742185 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.039 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -582.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902884 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.076 local terms energy: -162.866593 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -573.736541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870848 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.002 local terms energy: -161.492479 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -576.695862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868373 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.122 local terms energy: -164.283582 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -557.283648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927327 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.002 local terms energy: -157.333690 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.280 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -553.867587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.867587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144646 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.001 local terms energy: -158.314218 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -539.267252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620047 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.042 local terms energy: -135.942739 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -43.115 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -508.755784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413374 (E_RNA) where: Base-Base interactions energy: -398.015 where: short stacking energy: -147.058 Base-Backbone interact. energy: 5.160 local terms energy: -116.558493 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -484.912983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.670218 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.761 local terms energy: -139.734620 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -524.415938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.415938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181668 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.002 local terms energy: -139.440381 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -588.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.960587 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -169.474452 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -47.071 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -582.837171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984111 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.080817 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -50.281 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: 237 Temperature: 1.000000 Total energy: -574.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572845 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.198 local terms energy: -156.982526 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -567.428429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.912588 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.003 local terms energy: -155.246946 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.693 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -558.293475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.293475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412227 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.000 local terms energy: -160.509600 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -563.524641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110419 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.004 local terms energy: -150.469783 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -539.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207281 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.157 local terms energy: -144.180564 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -487.791956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.050232 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.556 local terms energy: -121.648215 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -478.353310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.353310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344982 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -132.969 Base-Backbone interact. energy: 3.619 local terms energy: -128.154703 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -523.701180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.701180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.783274 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.008 local terms energy: -144.069079 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.067 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -590.729438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050293 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.003 local terms energy: -168.949611 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.381 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -579.677364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055593 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.001 local terms energy: -163.038578 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -576.439394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932879 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.002 local terms energy: -164.672719 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -52.562 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -561.440136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836408 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -155.647 Base-Backbone interact. energy: 0.206 local terms energy: -155.177233 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -546.337296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919036 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.036 local terms energy: -149.043573 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -561.343635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790220 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.003 local terms energy: -157.400498 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -548.417673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.417673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606724 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.045 local terms energy: -148.054358 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -496.404906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027190 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -130.775 Base-Backbone interact. energy: 2.212 local terms energy: -141.337919 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -537.634757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.634757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026729 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.004 local terms energy: -146.552737 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -475.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019950 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.863 local terms energy: -115.365149 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.451531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.451531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632548 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.000 local terms energy: -173.322404 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -578.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786658 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.001 local terms energy: -166.567560 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -571.458213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733578 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.001 local terms energy: -156.107300 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -567.452131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166432 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.012 local terms energy: -154.708015 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.971960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233814 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.001 local terms energy: -143.992857 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.453 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -547.269625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161924 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.001 local terms energy: -160.128570 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.170 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -543.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.396636 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.002 local terms energy: -142.853864 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.145 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -542.823717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.136035 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.011 local terms energy: -138.574700 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -469.852809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.852809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.726823 (E_RNA) where: Base-Base interactions energy: -342.365 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.712 local terms energy: -129.649749 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -478.770081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.219505 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -131.442 Base-Backbone interact. energy: -0.034 local terms energy: -115.435223 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -37.350 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -590.255791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493622 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.001 local terms energy: -169.791165 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -53.117 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -578.237629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916347 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.004 local terms energy: -167.512056 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.040 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -577.530404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639122 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.074 local terms energy: -159.293793 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -576.088529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552708 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.001 local terms energy: -156.171495 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -556.863396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713384 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.018 local terms energy: -158.467647 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -52.520 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -545.446967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020924 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.041 local terms energy: -154.922667 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -524.910353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.910353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460697 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.240 local terms energy: -141.711835 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.004 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -532.715050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.715050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899476 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.005 local terms energy: -139.994587 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -466.755369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.755369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.311697 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.317 local terms energy: -125.408590 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -460.844572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.421995 (E_RNA) where: Base-Base interactions energy: -344.186 where: short stacking energy: -131.692 Base-Backbone interact. energy: -1.048 local terms energy: -120.188254 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -592.172852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501051 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.544304 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.993 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -575.642789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859074 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.043 local terms energy: -161.507705 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.872 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -563.850696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683450 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.080 local terms energy: -156.356537 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -570.843650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486517 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.416 local terms energy: -159.987427 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.173610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.535440 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.214 local terms energy: -152.469212 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.519 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: 241 Temperature: 1.150000 Total energy: -526.757576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.757576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.401564 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.007 local terms energy: -141.523481 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -46.521 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -533.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077814 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.003 local terms energy: -136.611214 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -538.167429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.167429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025183 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.003 local terms energy: -147.772327 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.915 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -475.453416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833281 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.121 local terms energy: -120.085371 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 4.380 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -461.770606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.285791 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -131.888 Base-Backbone interact. energy: 1.148 local terms energy: -118.921146 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -590.736453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.922933 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.002 local terms energy: -165.104110 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.031 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -584.890875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231789 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.354261 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -578.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155310 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.000 local terms energy: -158.823367 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -569.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283835 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.017 local terms energy: -164.218884 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -50.208 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -563.043390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239136 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.001 local terms energy: -162.109368 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.089 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -527.755315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.482811 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.017 local terms energy: -131.444979 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -44.777 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -541.926405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236176 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.873 local terms energy: -150.484174 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -543.595065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.339463 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.004 local terms energy: -155.477547 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -462.367809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.367809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476846 (E_RNA) where: Base-Base interactions energy: -345.254 where: short stacking energy: -125.100 Base-Backbone interact. energy: -0.217 local terms energy: -122.005424 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 5.109 (S_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: 242 Temperature: 1.350000 Total energy: -433.524746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.524746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.825240 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.554 local terms energy: -118.104598 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -583.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081074 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.002 local terms energy: -171.611483 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -50.094 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -580.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208332 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.001 local terms energy: -162.385954 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -576.859229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963289 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.008 local terms energy: -163.746913 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -569.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497029 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.003 local terms energy: -156.404004 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.108 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618317 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.576 local terms energy: -163.960323 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -544.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051513 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.006 local terms energy: -139.397364 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -515.533779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.626176 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.013 local terms energy: -123.648693 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -41.285 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -533.165371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.471589 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.424 local terms energy: -132.667097 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -486.967289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735903 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -137.991 Base-Backbone interact. energy: 7.106 local terms energy: -142.761771 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -477.924133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.924133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800407 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.004 local terms energy: -125.608826 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -586.801892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872128 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.436 local terms energy: -166.653844 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -585.243649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601657 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.165 local terms energy: -157.932813 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.238 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -576.367355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808094 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -157.688286 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -565.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866230 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.001 local terms energy: -159.001860 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -557.991931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720268 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.804262 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -550.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906090 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.001 local terms energy: -144.998988 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -543.256502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.256502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596134 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.002 local terms energy: -151.108883 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -500.767891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.767891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058762 (E_RNA) where: Base-Base interactions energy: -369.962 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.007 local terms energy: -132.089813 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -492.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.621003 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -130.110 Base-Backbone interact. energy: 0.094 local terms energy: -133.051881 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -468.808462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500714 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.287 local terms energy: -119.340364 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.692 (S_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: 245 Temperature: 0.900000 Total energy: -589.875998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062585 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.002 local terms energy: -164.844921 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.132 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -583.010640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.180277 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.131 local terms energy: -160.986446 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -565.459233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014190 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.127 local terms energy: -163.763648 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.602 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -561.017248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226051 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.001 local terms energy: -153.430385 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -553.197082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463336 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.008 local terms energy: -153.781951 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -537.669739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.669739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056812 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.157 local terms energy: -142.904948 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -544.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.301582 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.001 local terms energy: -135.487082 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -502.508647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.127061 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.007 local terms energy: -134.094266 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -43.628 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -489.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441622 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.007 local terms energy: -123.868514 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.774 (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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -460.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.531113 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -125.882 Base-Backbone interact. energy: 0.404 local terms energy: -116.873066 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.865 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: 246 Temperature: 0.900000 Total energy: -587.048582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340638 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.003 local terms energy: -167.935436 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -584.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735084 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.005 local terms energy: -168.069052 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.323 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -575.015624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298774 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.008 local terms energy: -159.999676 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -565.776052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219768 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.002 local terms energy: -160.258668 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -548.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.953725 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.411 local terms energy: -151.086259 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -556.513682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695358 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.000 local terms energy: -155.330394 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -548.692787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264253 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.001 local terms energy: -146.266330 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -497.220514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.376845 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.055 local terms energy: -130.599611 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -502.624675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.624675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281565 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.174 local terms energy: -136.499736 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -481.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256142 (E_RNA) where: Base-Base interactions energy: -348.947 where: short stacking energy: -122.590 Base-Backbone interact. energy: -0.020 local terms energy: -133.289990 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.578 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -593.612312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797165 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -166.047435 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -584.295801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455896 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.018 local terms energy: -164.723394 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -577.912302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161721 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.041 local terms energy: -160.457799 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -562.082996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640259 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.001 local terms energy: -155.010962 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -550.292602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.292602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901071 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.004 local terms energy: -138.143358 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -552.759623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118958 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.001 local terms energy: -147.643517 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -559.007517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681813 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.005 local terms energy: -150.634280 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -515.417711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.892468 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.051 local terms energy: -144.588359 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -464.293391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.624343 (E_RNA) where: Base-Base interactions energy: -348.306 where: short stacking energy: -121.426 Base-Backbone interact. energy: -1.099 local terms energy: -121.218978 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.714 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -469.577324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.577324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.678102 (E_RNA) where: Base-Base interactions energy: -342.669 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.141 local terms energy: -127.867496 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -37.981 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -590.276787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.276787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503213 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.194594 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -586.174378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676385 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.000 local terms energy: -169.456699 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -566.266436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523454 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.221 local terms energy: -154.975708 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.835 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -568.388529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615968 (E_RNA) where: Base-Base interactions energy: -404.907 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.001 local terms energy: -163.707676 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.240 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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -558.632758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202004 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.009 local terms energy: -154.834765 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -567.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826527 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.002 local terms energy: -151.713940 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -551.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181589 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.001 local terms energy: -148.000235 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.723 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -517.646638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.339156 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -137.792 Base-Backbone interact. energy: 1.991 local terms energy: -140.716429 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -40.254 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -487.404748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482295 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -126.062 Base-Backbone interact. energy: -1.107 local terms energy: -133.134919 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -457.271655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304052 (E_RNA) where: Base-Base interactions energy: -340.801 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.115 local terms energy: -118.388005 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -33.411 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -586.064193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114175 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.005 local terms energy: -169.282481 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.940 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -583.754062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178447 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.200 local terms energy: -170.090678 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.812 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -575.126363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271407 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.007 local terms energy: -171.291742 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.261 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -556.263958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677900 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.123 local terms energy: -158.966056 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -562.943285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297775 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.512257 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -537.164930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.164930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477985 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.002 local terms energy: -134.844705 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.709 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -542.313512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073368 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.001 local terms energy: -144.323872 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -480.726207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.726207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.686597 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -135.042 Base-Backbone interact. energy: 2.710 local terms energy: -124.000729 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -489.269551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.319721 (E_RNA) where: Base-Base interactions energy: -347.161 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.817 local terms energy: -144.341250 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 3.050 (S_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: 249 Temperature: 1.350000 Total energy: -447.208387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.208387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.266893 (E_RNA) where: Base-Base interactions energy: -331.523 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.205 local terms energy: -122.538763 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 7.059 (S_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: 250 Temperature: 0.900000 Total energy: -581.956661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723753 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.020 local terms energy: -168.395176 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -574.125104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500627 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.298 local terms energy: -165.898356 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -577.393167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858873 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -158.615981 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.024 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -563.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228377 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.004 local terms energy: -160.512384 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -562.059355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173935 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.004 local terms energy: -152.441855 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -542.630426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.014976 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.125 local terms energy: -147.870491 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.742 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -540.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643994 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.016 local terms energy: -148.491474 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -51.044 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: 250 Temperature: 1.250000 Total energy: -487.192571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042576 (E_RNA) where: Base-Base interactions energy: -350.883 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.787 local terms energy: -138.372048 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.850 (S_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: 250 Temperature: 1.300000 Total energy: -449.495562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.495562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.567903 (E_RNA) where: Base-Base interactions energy: -336.188 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.416 local terms energy: -117.963642 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 5.072 (S_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: 250 Temperature: 1.350000 Total energy: -500.486196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.486196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991675 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.021 local terms energy: -133.524481 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -40.277 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.139162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342752 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.045 local terms energy: -158.386282 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -583.684658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861380 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -165.331299 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -575.899800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007930 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.002 local terms energy: -165.666587 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.108 (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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.779409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.779409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101347 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.003 local terms energy: -156.445181 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -555.122953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454200 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.004 local terms energy: -149.666424 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 1.331 (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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -533.028731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120114 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.215 local terms energy: -129.770947 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -543.202645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518221 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.015 local terms energy: -146.673607 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.566 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -475.140440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111819 (E_RNA) where: Base-Base interactions energy: -354.276 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.028 local terms energy: -121.807903 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -444.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782953 (E_RNA) where: Base-Base interactions energy: -335.883 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.254 local terms energy: -113.645203 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -494.706190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472119 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -138.993 Base-Backbone interact. energy: 0.913 local terms energy: -129.017955 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -583.748456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964752 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.400122 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.995 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -581.386550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678520 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.002 local terms energy: -164.055323 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -573.245324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511557 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.002 local terms energy: -160.721762 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -576.471625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.030147 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.001 local terms energy: -167.807044 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -537.768925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.263405 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.001 local terms energy: -155.488055 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -44.935 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -553.891606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970482 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.001 local terms energy: -149.616595 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -545.898069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449168 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.011 local terms energy: -139.777928 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -485.937524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892189 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -133.998 Base-Backbone interact. energy: 0.266 local terms energy: -135.126195 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 2.955 (S_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: 252 Temperature: 1.300000 Total energy: -497.028056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.028056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298232 (E_RNA) where: Base-Base interactions energy: -366.311 where: short stacking energy: -133.164 Base-Backbone interact. energy: 0.495 local terms energy: -132.482283 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 1.270 (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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -450.032911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.032911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.429122 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -122.909 Base-Backbone interact. energy: 0.605 local terms energy: -116.185670 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -584.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029065 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.000 local terms energy: -158.200936 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -576.931080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089461 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.002 local terms energy: -156.942286 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -575.537476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055016 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.016 local terms energy: -156.888069 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.375 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -569.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228610 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.001 local terms energy: -156.971425 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -530.323462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.323462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.324187 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.002 local terms energy: -141.170230 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -543.258103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360813 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.001 local terms energy: -137.568734 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -544.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676226 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.044 local terms energy: -146.068941 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -495.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131319 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -132.339 Base-Backbone interact. energy: -1.170 local terms energy: -138.193238 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.984 (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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -480.586096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504760 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -131.856 Base-Backbone interact. energy: 3.134 local terms energy: -124.177547 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.487 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -455.630793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.251976 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.361 local terms energy: -124.868860 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 7.621 (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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -583.647642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986604 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.006 local terms energy: -162.379193 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.949 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -584.633190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919510 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.003 local terms energy: -160.189020 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -574.817729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.817729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032750 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.264 local terms energy: -164.052573 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.163 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: 254 Temperature: 1.050000 Total energy: -566.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775182 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.004 local terms energy: -159.204349 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.047 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -558.710048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919014 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.043 local terms energy: -146.152466 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -542.077840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727797 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.124 local terms energy: -135.022172 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.980 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -547.719633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.027401 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.124 local terms energy: -152.636833 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -491.991064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.991064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.413049 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -130.370 Base-Backbone interact. energy: 0.646 local terms energy: -125.961440 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -480.910767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.910767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959766 (E_RNA) where: Base-Base interactions energy: -352.273 where: short stacking energy: -138.099 Base-Backbone interact. energy: 0.032 local terms energy: -135.718595 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -454.813256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.813256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.758542 (E_RNA) where: Base-Base interactions energy: -338.788 where: short stacking energy: -125.417 Base-Backbone interact. energy: 1.561 local terms energy: -120.531978 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -582.049506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335971 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.002 local terms energy: -168.643366 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -583.461718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601327 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.000 local terms energy: -166.895537 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -570.038585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.038585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213844 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.127 local terms energy: -160.371656 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -562.224484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484681 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.002 local terms energy: -154.856407 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -553.033172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.033172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612254 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.124 local terms energy: -153.247736 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -551.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664874 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.001 local terms energy: -152.892423 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -532.310142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853298 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.001 local terms energy: -138.964286 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -473.246693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.246693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.947562 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.041 local terms energy: -130.449575 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -489.969974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.969974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461613 (E_RNA) where: Base-Base interactions energy: -368.162 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.799 local terms energy: -125.098773 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 2.492 (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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -469.916322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.916322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.125622 (E_RNA) where: Base-Base interactions energy: -343.495 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.011 local terms energy: -127.619025 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.503 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -591.976993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037307 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.280 local terms energy: -166.391163 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -571.944653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.072241 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.003 local terms energy: -152.048612 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -577.239931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521718 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.005 local terms energy: -155.010375 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.918 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -562.801517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342038 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.001 local terms energy: -155.831720 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.678 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -557.107414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472927 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.003 local terms energy: -153.849061 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -548.661326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306176 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.616002 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -537.277294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834185 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.045 local terms energy: -142.716685 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -48.931 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -454.664471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278030 (E_RNA) where: Base-Base interactions energy: -341.220 where: short stacking energy: -118.132 Base-Backbone interact. energy: -1.104 local terms energy: -118.954588 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -477.449963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.449963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.695436 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -128.718 Base-Backbone interact. energy: -0.440 local terms energy: -121.235729 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -504.466043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.466043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.925929 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -137.429 Base-Backbone interact. energy: -1.310 local terms energy: -124.520560 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -583.112988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437300 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.001 local terms energy: -170.952216 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.084 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: 257 Temperature: 0.950000 Total energy: -586.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260961 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.952285 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -567.541062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931590 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.002 local terms energy: -160.022337 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -561.376137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.376137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324425 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.002 local terms energy: -155.313785 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -567.589154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432869 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.042 local terms energy: -157.248543 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -559.830961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122354 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.003 local terms energy: -155.625608 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -531.200537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878390 (E_RNA) where: Base-Base interactions energy: -402.326 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.002 local terms energy: -129.549507 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -483.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344420 (E_RNA) where: Base-Base interactions energy: -365.952 where: short stacking energy: -135.646 Base-Backbone interact. energy: 2.204 local terms energy: -122.596143 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -451.108310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.108310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255528 (E_RNA) where: Base-Base interactions energy: -340.601 where: short stacking energy: -119.256 Base-Backbone interact. energy: 1.074 local terms energy: -115.728680 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -475.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.685209 (E_RNA) where: Base-Base interactions energy: -354.674 where: short stacking energy: -122.423 Base-Backbone interact. energy: 1.557 local terms energy: -125.567687 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -587.124533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331470 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -171.091492 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -52.956 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -574.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029327 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.000 local terms energy: -164.239243 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -575.335126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.683909 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.009 local terms energy: -155.248735 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -563.807390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930591 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.042 local terms energy: -153.614926 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -558.160173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076368 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.001 local terms energy: -150.185068 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.916 (S_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: 258 Temperature: 1.150000 Total energy: -556.857153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104098 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.002 local terms energy: -153.057048 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -530.616243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.616243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778084 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -136.342 Base-Backbone interact. energy: 0.526 local terms energy: -147.170683 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -493.665253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.570100 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -129.216 Base-Backbone interact. energy: 0.760 local terms energy: -134.764956 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -501.918534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183383 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.036 local terms energy: -125.872879 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -449.043962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.043962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.452120 (E_RNA) where: Base-Base interactions energy: -337.269 where: short stacking energy: -118.756 Base-Backbone interact. energy: 0.500 local terms energy: -115.620484 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -584.724768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999846 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.211 local terms energy: -167.816540 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -572.968663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316459 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.000 local terms energy: -161.370830 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -573.784701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031889 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.006 local terms energy: -163.528225 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -571.603250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752304 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.041 local terms energy: -154.867567 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.762 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -566.806414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141916 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.044 local terms energy: -159.614813 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -52.292 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: 259 Temperature: 1.150000 Total energy: -555.634050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718983 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -149.929 Base-Backbone interact. energy: 0.683 local terms energy: -158.891226 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -545.305347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474089 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.323 local terms energy: -149.627550 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -500.200335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.465644 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -136.405 Base-Backbone interact. energy: 1.286 local terms energy: -133.406009 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 4.265 (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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -490.459578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210831 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.205 local terms energy: -120.356077 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -456.468492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.468492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.103881 (E_RNA) where: Base-Base interactions energy: -334.861 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.595 local terms energy: -129.648272 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 8.635 (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: 260 Temperature: 0.900000 Total energy: -579.579571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068193 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.002 local terms energy: -158.437155 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -578.080441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.210159 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.041 local terms energy: -155.493208 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.399 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -573.734444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017510 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.042 local terms energy: -160.918046 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -52.579 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -565.454592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748361 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.003 local terms energy: -154.914547 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.429 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: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -559.641442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.641442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106933 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.538962 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -549.315842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483462 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.008 local terms energy: -152.689494 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -47.858 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -547.580470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298990 (E_RNA) where: Base-Base interactions energy: -403.595 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.293 local terms energy: -144.411567 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -512.956685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.956685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.616647 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.307 local terms energy: -141.531705 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -497.865201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.865201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107118 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -141.882 Base-Backbone interact. energy: 0.276 local terms energy: -126.671099 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 1.242 (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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -450.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.757052 (E_RNA) where: Base-Base interactions energy: -344.245 where: short stacking energy: -131.494 Base-Backbone interact. energy: 0.166 local terms energy: -111.678280 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -584.728590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.782599 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.046 local terms energy: -167.395580 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -585.926161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128172 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.001 local terms energy: -174.958116 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.242 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -572.556243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908013 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.575 local terms energy: -154.404590 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -570.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715333 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.325476 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -555.148004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692329 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.003 local terms energy: -155.854682 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.915436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.915436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609541 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.058 local terms energy: -160.182724 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -558.632162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088811 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.290 local terms energy: -154.834451 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -501.019674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.019674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.096359 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -136.321 Base-Backbone interact. energy: 2.440 local terms energy: -135.389246 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 1.077 (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: 261 Temperature: 1.300000 Total energy: -499.798283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789501 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.421 local terms energy: -120.660935 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -449.848797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.848797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433600 (E_RNA) where: Base-Base interactions energy: -330.667 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.304 local terms energy: -121.462539 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -592.578563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928257 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.001 local terms energy: -169.735535 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -586.171021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377218 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.002 local terms energy: -169.945944 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -573.114545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194041 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.280 local terms energy: -158.857103 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.733 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -568.134828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.134828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822077 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.005 local terms energy: -151.495457 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -558.166543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664363 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.000 local terms energy: -154.112584 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -547.123967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466243 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.000 local terms energy: -153.866833 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -544.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.779219 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.001 local terms energy: -151.784257 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -498.084803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.084803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.272174 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -139.117 Base-Backbone interact. energy: -1.523 local terms energy: -133.431517 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -466.690077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249755 (E_RNA) where: Base-Base interactions energy: -336.727 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.164 local terms energy: -134.359047 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -473.585224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.585224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584366 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.698 local terms energy: -132.681128 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -586.755989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631000 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.001 local terms energy: -168.467053 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -583.931787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341109 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.004 local terms energy: -160.574214 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -50.847 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: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -576.325702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381973 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.032 local terms energy: -155.642848 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -572.269943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553474 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.017 local terms energy: -160.471350 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -566.534321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.209260 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.000 local terms energy: -155.895928 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -558.300894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364493 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -154.017 Base-Backbone interact. energy: 0.105 local terms energy: -152.889901 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.415 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -540.285934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478262 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.002 local terms energy: -144.681225 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.554 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -487.688553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.688553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.294636 (E_RNA) where: Base-Base interactions energy: -356.130 where: short stacking energy: -139.140 Base-Backbone interact. energy: -2.443 local terms energy: -131.721472 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -448.691058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.691058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356919 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -123.079 Base-Backbone interact. energy: 0.561 local terms energy: -112.212095 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 2.666 (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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -486.716034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061792 (E_RNA) where: Base-Base interactions energy: -365.684 where: short stacking energy: -130.309 Base-Backbone interact. energy: 1.973 local terms energy: -126.351491 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -589.778425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904760 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.000 local terms energy: -167.276795 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -578.062709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348660 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -156.442631 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -572.366849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877308 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.171 local terms energy: -152.121664 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.840 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -569.357796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987273 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.419 local terms energy: -162.592187 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -555.376032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431265 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.001 local terms energy: -154.056811 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -554.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922553 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.857 local terms energy: -146.508770 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.483 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -544.473218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971101 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.049 local terms energy: -151.967953 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -488.975929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.975929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.146420 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -133.381 Base-Backbone interact. energy: 0.531 local terms energy: -127.745066 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -37.617 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -492.599193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.752433 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -129.371 Base-Backbone interact. energy: -1.790 local terms energy: -125.692946 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -458.003774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.003774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.553119 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.747 local terms energy: -129.208446 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -592.853699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116633 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.297 local terms energy: -165.865581 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.411 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -579.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168171 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.591 local terms energy: -165.343491 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -582.832344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035975 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.000 local terms energy: -161.721332 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -561.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710452 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.000 local terms energy: -158.110373 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.958 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -566.392230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623854 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.586 local terms energy: -161.468895 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -558.894833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119592 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.002 local terms energy: -153.263368 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.691 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -541.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802471 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.375 local terms energy: -140.165480 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -49.697 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -505.401658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597565 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.175 local terms energy: -136.834598 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.196 (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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -465.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.316694 (E_RNA) where: Base-Base interactions energy: -348.165 where: short stacking energy: -126.162 Base-Backbone interact. energy: 1.631 local terms energy: -121.008903 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -475.673493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.673493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.617969 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -130.533 Base-Backbone interact. energy: 1.433 local terms energy: -126.988781 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -587.638838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764309 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -159.341 Base-Backbone interact. energy: 0.585 local terms energy: -164.603400 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -583.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939578 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.000 local terms energy: -166.118870 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.788 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -576.602054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.602054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697951 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.001 local terms energy: -156.540110 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -567.751996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096512 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.858148 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -557.270614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351821 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.002 local terms energy: -147.964054 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -558.663248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.663248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987572 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.022 local terms energy: -152.810272 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -515.718496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.718496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672517 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -143.599 Base-Backbone interact. energy: 0.574 local terms energy: -134.108096 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -533.911868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367028 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.005 local terms energy: -127.097268 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -464.337097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.337097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.354164 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -122.961 Base-Backbone interact. energy: -0.752 local terms energy: -116.966802 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -468.914599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.914599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.918116 (E_RNA) where: Base-Base interactions energy: -340.364 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.350 local terms energy: -131.204689 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -590.547310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798489 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.000 local terms energy: -161.891385 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -585.083864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120191 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.001 local terms energy: -162.926203 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.930 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -570.215089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402040 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.008 local terms energy: -162.847546 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.529 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -570.394700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885289 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.001 local terms energy: -160.129470 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 1.491 (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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -551.498651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013044 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.002 local terms energy: -148.465234 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.670 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -553.909877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068831 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.239 local terms energy: -148.943644 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.395 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: 267 Temperature: 1.200000 Total energy: -503.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.994479 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -142.788 Base-Backbone interact. energy: 4.174 local terms energy: -126.746501 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -539.094285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474143 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.001 local terms energy: -140.702640 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -454.219174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.496642 (E_RNA) where: Base-Base interactions energy: -341.228 where: short stacking energy: -125.265 Base-Backbone interact. energy: 2.152 local terms energy: -117.420447 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -442.938166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.938166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858736 (E_RNA) where: Base-Base interactions energy: -342.258 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.591 local terms energy: -104.009759 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -590.583220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323976 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.000 local terms energy: -173.393496 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -575.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279758 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -153.327004 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.480 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -574.148015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593647 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.001 local terms energy: -163.664270 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -576.091349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280501 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.001 local terms energy: -157.986434 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -564.085981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547081 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.007 local terms energy: -159.337137 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -546.267919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551717 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.126 local terms energy: -142.196616 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -546.520272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272415 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.003 local terms energy: -145.490795 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.099 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -509.529674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.166363 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -142.136 Base-Backbone interact. energy: -1.270 local terms energy: -119.431358 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -466.469014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.469014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.887957 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -121.511 Base-Backbone interact. energy: 3.498 local terms energy: -127.003344 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -464.824544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.824544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.738606 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -134.308 Base-Backbone interact. energy: 2.902 local terms energy: -126.052996 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -585.043852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332877 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.041 local terms energy: -165.155532 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -51.900 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -579.655311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289693 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.122 local terms energy: -161.279515 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.532 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -579.348976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.559429 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.009 local terms energy: -158.867804 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -559.336770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404591 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.977155 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -561.636924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004993 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.001 local terms energy: -145.225089 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -548.264715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034441 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.003 local terms energy: -157.292230 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -540.897268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.897268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.266641 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.001 local terms energy: -140.727897 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -503.533386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.090352 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -140.254 Base-Backbone interact. energy: 2.547 local terms energy: -126.750969 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -482.092249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209107 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -133.702 Base-Backbone interact. energy: 1.108 local terms energy: -117.012521 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -461.427103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.427103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787411 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.156 local terms energy: -124.430078 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -35.509 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -579.294360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697986 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.001 local terms energy: -167.530382 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.842 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -575.613889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060318 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.123 local terms energy: -160.927438 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -582.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667878 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.238 local terms energy: -167.710648 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -554.257374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758519 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.001 local terms energy: -149.126520 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -546.468251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667555 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.291 local terms energy: -147.754331 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -549.360509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652917 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.787 local terms energy: -146.607129 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -524.326486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021118 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -143.723 Base-Backbone interact. energy: 2.530 local terms energy: -136.223607 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -529.503479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364345 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.002 local terms energy: -132.534244 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -452.798795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.798795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.508865 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.243 local terms energy: -122.529368 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -457.659809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.384673 (E_RNA) where: Base-Base interactions energy: -342.656 where: short stacking energy: -121.435 Base-Backbone interact. energy: 5.972 local terms energy: -121.700748 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -38.861 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -587.450978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819541 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.001 local terms energy: -166.848200 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.669 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: 271 Temperature: 0.950000 Total energy: -573.850907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365069 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.290 local terms energy: -160.437769 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.892 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -571.716557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020923 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.720280 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.240 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -568.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565762 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.630 local terms energy: -153.113369 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -555.713060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965838 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.009 local terms energy: -158.849381 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.476 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -549.459440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992491 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.067 local terms energy: -150.767628 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -49.182 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: 271 Temperature: 1.200000 Total energy: -500.106708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.106708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975963 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -141.491 Base-Backbone interact. energy: 3.039 local terms energy: -126.955168 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 1.869 (S_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: 271 Temperature: 1.250000 Total energy: -535.627965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315773 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.001 local terms energy: -142.257453 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.809 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -471.115376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.180927 (E_RNA) where: Base-Base interactions energy: -350.672 where: short stacking energy: -120.154 Base-Backbone interact. energy: 0.123 local terms energy: -124.458400 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -466.243664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.849015 (E_RNA) where: Base-Base interactions energy: -344.580 where: short stacking energy: -123.900 Base-Backbone interact. energy: -0.014 local terms energy: -125.255075 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -589.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285402 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.064 local terms energy: -166.999353 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -580.486962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844092 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.122 local terms energy: -166.658676 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -566.792095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311525 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.011 local terms energy: -160.588013 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.105 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -560.295695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.010777 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.002 local terms energy: -147.028334 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.166 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -552.298112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954565 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.007 local terms energy: -157.073220 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -553.331944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567273 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.003 local terms energy: -151.915178 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -532.524862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628441 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.058 local terms energy: -149.269510 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -500.916724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.916724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819837 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -138.396 Base-Backbone interact. energy: 6.033 local terms energy: -124.583035 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -483.004921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.004921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408782 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.508 local terms energy: -125.377864 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -38.445 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -462.703925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.703925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.329842 (E_RNA) where: Base-Base interactions energy: -338.575 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.420 local terms energy: -126.714194 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -586.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684958 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.001 local terms energy: -168.966501 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -566.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066827 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.002 local terms energy: -154.855980 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -573.938727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201913 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.023 local terms energy: -161.169612 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -567.885514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059008 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.002 local terms energy: -154.050364 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -557.200219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339516 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.001 local terms energy: -142.009007 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -555.026902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535197 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.479 local terms energy: -156.502325 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -544.285883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588433 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.002 local terms energy: -148.516150 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -498.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.214068 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.015 local terms energy: -128.413483 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -504.793572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616729 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.270 local terms energy: -141.598125 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.823 (S_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: 273 Temperature: 1.350000 Total energy: -443.213200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.213200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.919361 (E_RNA) where: Base-Base interactions energy: -332.913 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.773 local terms energy: -113.261442 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -584.750465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041898 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.003 local terms energy: -167.113231 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -51.289 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -569.540827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660383 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.293 local terms energy: -157.390077 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -570.028787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377076 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.004 local terms energy: -162.588640 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.984063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113555 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.065 local terms energy: -151.148647 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.223 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -554.754473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085216 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.008 local terms energy: -153.216788 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.836 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -547.040706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226661 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.085 local terms energy: -157.643793 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 1.186 (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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.062269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390959 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -158.998 Base-Backbone interact. energy: 0.198 local terms energy: -135.301220 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -499.939122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.939122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674948 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -136.207 Base-Backbone interact. energy: 1.063 local terms energy: -126.368928 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -476.972006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.972006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.507349 (E_RNA) where: Base-Base interactions energy: -339.036 where: short stacking energy: -128.481 Base-Backbone interact. energy: 0.610 local terms energy: -140.080643 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 1.535 (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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -458.428766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.428766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.153611 (E_RNA) where: Base-Base interactions energy: -349.992 where: short stacking energy: -122.111 Base-Backbone interact. energy: 0.066 local terms energy: -110.227584 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -587.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046980 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.000 local terms energy: -164.432587 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -570.278248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723087 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.029 local terms energy: -161.844480 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -567.852278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966835 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.011 local terms energy: -154.097677 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -565.316697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755500 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.013 local terms energy: -151.491604 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -553.535253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.930123 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.004 local terms energy: -149.212481 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -555.587634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418254 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.001 local terms energy: -155.692876 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -548.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428816 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.848777 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.999725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.999725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803956 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.071 local terms energy: -125.131043 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 1.804 (S_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: 275 Temperature: 1.300000 Total energy: -464.648092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.648092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.226404 (E_RNA) where: Base-Base interactions energy: -349.293 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.219 local terms energy: -122.714998 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 7.578 (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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -462.663855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.398349 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -123.346 Base-Backbone interact. energy: 3.651 local terms energy: -118.215661 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -582.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399397 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.000 local terms energy: -161.328089 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.693 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -578.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286737 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -161.502 Base-Backbone interact. energy: 2.937 local terms energy: -165.122641 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.222 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -572.095728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536295 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.003 local terms energy: -153.403209 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.571 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -563.104842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491425 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.014 local terms energy: -152.308143 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -554.159093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557710 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.010 local terms energy: -154.236433 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -548.737760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075067 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.001 local terms energy: -154.578975 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -550.191097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508865 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.803877 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -507.353875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.353875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120960 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -140.353 Base-Backbone interact. energy: 0.314 local terms energy: -129.300906 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -466.012356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.407801 (E_RNA) where: Base-Base interactions energy: -345.759 where: short stacking energy: -122.361 Base-Backbone interact. energy: -1.286 local terms energy: -122.362626 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -465.083632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.083632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323458 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.142 local terms energy: -133.023892 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.240 (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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -586.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830654 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.004 local terms energy: -167.950768 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -586.999699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127814 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.006 local terms energy: -163.732017 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -564.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328527 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.987 local terms energy: -147.942322 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -573.947916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513717 (E_RNA) where: Base-Base interactions energy: -417.845 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.005 local terms energy: -156.664003 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -558.036976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.036976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474221 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.174 local terms energy: -148.835969 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -545.544470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710861 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.006 local terms energy: -146.238405 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -541.383638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.383638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993612 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.005 local terms energy: -146.181482 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -506.599253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942467 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.050 local terms energy: -122.312592 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -470.143970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.143970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.489599 (E_RNA) where: Base-Base interactions energy: -336.001 where: short stacking energy: -123.654 Base-Backbone interact. energy: -2.176 local terms energy: -136.313021 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -453.774469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.774469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.334853 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.330 local terms energy: -113.056230 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.815115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045453 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.289 local terms energy: -164.272283 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -50.064 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: 278 Temperature: 0.950000 Total energy: -578.035276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291202 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.003 local terms energy: -160.081560 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.330 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: 278 Temperature: 1.000000 Total energy: -567.037610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824519 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.167 local terms energy: -149.384307 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.340 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -563.021600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672015 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.002 local terms energy: -154.830063 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.341 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -552.748652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344087 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.001 local terms energy: -148.936100 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -560.301225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165955 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.000 local terms energy: -158.443487 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.476 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -540.876853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490673 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.005 local terms energy: -141.332475 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -511.679586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868146 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.028 local terms energy: -136.132174 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -460.856681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.856681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.980739 (E_RNA) where: Base-Base interactions energy: -350.023 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.227 local terms energy: -115.730786 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -5.386 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -468.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.996811 (E_RNA) where: Base-Base interactions energy: -345.133 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.270 local terms energy: -125.593793 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 2.832 (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: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -582.498654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.622751 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.241 local terms energy: -157.164956 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -583.171204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388436 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.002 local terms energy: -156.720874 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -569.509763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626521 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.004 local terms energy: -156.185674 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.592 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -551.390761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030803 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.003 local terms energy: -141.232746 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -552.421716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781856 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.001 local terms energy: -150.397936 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -556.185652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259685 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -156.854 Base-Backbone interact. energy: 0.353 local terms energy: -150.207987 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.907 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -544.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784829 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.282 local terms energy: -145.319173 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -494.513975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.513975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.170337 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -134.137 Base-Backbone interact. energy: 1.767 local terms energy: -118.524586 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -465.210640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.210640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022318 (E_RNA) where: Base-Base interactions energy: -342.897 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.278 local terms energy: -128.288869 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -456.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264981 (E_RNA) where: Base-Base interactions energy: -333.574 where: short stacking energy: -133.161 Base-Backbone interact. energy: 3.341 local terms energy: -132.032446 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -587.143016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839309 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.042 local terms energy: -163.759617 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.429 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -580.812594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.812594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239485 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.241 local terms energy: -159.289482 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -575.819206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950988 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.001 local terms energy: -150.570707 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.822 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -562.216114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696928 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.125 local terms energy: -156.431052 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.481 (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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -561.997332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429190 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.002 local terms energy: -154.898434 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.616 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -555.142174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534869 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.377 local terms energy: -153.259429 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -490.078067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.559837 (E_RNA) where: Base-Base interactions energy: -354.343 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.045 local terms energy: -137.171531 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -539.887832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221730 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.022 local terms energy: -151.190907 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -47.232 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -488.287140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.287140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913190 (E_RNA) where: Base-Base interactions energy: -361.412 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.272 local terms energy: -131.096584 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -464.648822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.648822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.697095 (E_RNA) where: Base-Base interactions energy: -346.170 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.266 local terms energy: -122.943519 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -579.010498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.010498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.274923 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.304 local terms energy: -159.132862 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -573.223903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.223903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300237 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.029 local terms energy: -158.708637 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -575.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634426 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.004 local terms energy: -166.369600 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -574.387601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652181 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.598655 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -557.448786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938568 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.001 local terms energy: -155.391721 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -557.094653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267662 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.127 local terms energy: -142.617438 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -518.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233730 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -141.588 Base-Backbone interact. energy: -0.316 local terms energy: -142.754069 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -497.244555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156879 (E_RNA) where: Base-Base interactions energy: -360.358 where: short stacking energy: -124.083 Base-Backbone interact. energy: 0.549 local terms energy: -138.348008 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -36.489 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -535.383947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.383947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779396 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.001 local terms energy: -132.069060 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -455.602866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.602866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.694970 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.175 local terms energy: -136.213180 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -594.923931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099905 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.043 local terms energy: -168.681712 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -51.243 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: 282 Temperature: 0.950000 Total energy: -575.600984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831720 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.069 local terms energy: -165.387269 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -572.937011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010559 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.007 local terms energy: -149.471291 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.648 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -567.944947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445915 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.004 local terms energy: -160.320531 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -561.395816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327596 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.002 local terms energy: -162.246099 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -536.165751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.165751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924062 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.002 local terms energy: -145.676248 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -507.791322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954392 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.118 local terms energy: -135.438968 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -40.159 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -473.824901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.824901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.086554 (E_RNA) where: Base-Base interactions energy: -344.412 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.579 local terms energy: -133.131495 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -533.968585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.968585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393816 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.001 local terms energy: -138.130970 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -47.370 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -465.505648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.365210 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.802 local terms energy: -115.996891 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -586.892016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023707 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.047 local terms energy: -171.722271 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -586.671700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834730 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.004 local terms energy: -166.003829 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -566.057817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191711 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.003 local terms energy: -153.462879 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -569.568000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178025 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.993797 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -554.818920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202201 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.006 local terms energy: -146.944229 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -46.792 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -552.436315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933258 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.005 local terms energy: -152.043415 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -489.920771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.145179 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -130.188 Base-Backbone interact. energy: 0.240 local terms energy: -130.113091 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -524.773013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856471 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.290 local terms energy: -146.876706 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -481.849409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.998275 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.219 local terms energy: -122.905006 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -425.562243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.483113 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.096 local terms energy: -128.181754 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -580.604373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.604373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218709 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -157.499721 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.720 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -578.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407320 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.000 local terms energy: -154.357922 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -574.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284875 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.004 local terms energy: -164.508036 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -556.788484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089808 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.035 local terms energy: -140.556711 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -560.350945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006577 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.019 local terms energy: -148.332547 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -553.659920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961636 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.123 local terms energy: -145.961953 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -536.941762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.375753 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.001 local terms energy: -146.900060 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.583 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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -489.408202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.408202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502735 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.158 local terms energy: -132.742579 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 2.095 (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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -469.691644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.691644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.185867 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.704 local terms energy: -115.508740 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -434.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616241 (E_RNA) where: Base-Base interactions energy: -312.230 where: short stacking energy: -120.907 Base-Backbone interact. energy: 0.792 local terms energy: -127.178134 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -585.744510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862041 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.001 local terms energy: -163.151693 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -581.334970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379539 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.001 local terms energy: -170.447974 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -577.514656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.749852 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.003 local terms energy: -164.184080 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -560.175011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.337562 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -154.799 Base-Backbone interact. energy: 0.391 local terms energy: -150.718714 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -559.626411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093666 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.296 local terms energy: -154.845609 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -550.579439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235546 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.002 local terms energy: -148.717337 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -534.570297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.570297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050689 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.001 local terms energy: -144.618221 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -478.891487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.891487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.944804 (E_RNA) where: Base-Base interactions energy: -342.878 where: short stacking energy: -124.735 Base-Backbone interact. energy: -0.033 local terms energy: -140.033670 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 4.053 (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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -486.346430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056881 (E_RNA) where: Base-Base interactions energy: -360.843 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.646 local terms energy: -126.568345 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -453.536054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.536054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.522754 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -129.695 Base-Backbone interact. energy: -0.011 local terms energy: -116.017689 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -583.613359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.613359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962527 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.000 local terms energy: -163.214153 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -581.798100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015302 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.001 local terms energy: -164.614964 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -572.831115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410774 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.239 local terms energy: -148.906104 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -47.938 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: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -559.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358617 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.016 local terms energy: -150.869880 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -558.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158759 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.001 local terms energy: -152.724022 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -554.689122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.689122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905382 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.001 local terms energy: -143.957407 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.367 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -534.296568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494771 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.003 local terms energy: -140.697768 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -497.624286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.076333 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -133.782 Base-Backbone interact. energy: -0.082 local terms energy: -140.423616 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -480.018204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.018204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061175 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -125.340 Base-Backbone interact. energy: -1.271 local terms energy: -131.102762 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -457.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.094250 (E_RNA) where: Base-Base interactions energy: -337.328 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.034 local terms energy: -125.595656 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -593.534572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786848 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.083 local terms energy: -173.854814 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.602 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -582.877859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.877859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923737 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.002 local terms energy: -159.953210 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -575.436994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953463 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.008 local terms energy: -156.254907 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -561.638062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136882 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.127 local terms energy: -158.992099 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -564.519730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769685 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.057 local terms energy: -147.936104 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -51.976 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -559.643078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799003 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.002 local terms energy: -152.381173 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -535.577527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.577527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253432 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.131 local terms energy: -135.432627 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -47.742 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -484.808620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982822 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -122.518 Base-Backbone interact. energy: 1.872 local terms energy: -134.786449 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -467.742619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.742619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767763 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.060 local terms energy: -121.946495 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -463.223673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.223673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.608523 (E_RNA) where: Base-Base interactions energy: -332.764 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.080 local terms energy: -135.435073 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -587.961903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502874 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.001 local terms energy: -171.850959 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -50.676 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -584.895444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383459 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.290 local terms energy: -164.153130 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -568.917273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278280 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.016935 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.023 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -564.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076998 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.003 local terms energy: -156.575894 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -547.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818254 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.025 local terms energy: -154.385202 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -540.795305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.795305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383772 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.010 local terms energy: -141.414623 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.871 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -529.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695007 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.010 local terms energy: -138.418760 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -478.161897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.161897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.506648 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -120.165 Base-Backbone interact. energy: 0.006 local terms energy: -144.736742 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -493.538067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.538067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014633 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -126.211 Base-Backbone interact. energy: 0.614 local terms energy: -139.937255 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -447.726181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.702448 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -124.650 Base-Backbone interact. energy: 0.250 local terms energy: -115.732076 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -585.995739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212656 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.296 local terms energy: -170.994047 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -53.203 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -575.532448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613501 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.002 local terms energy: -158.094662 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -566.213976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021030 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.001 local terms energy: -158.547404 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.337 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -563.924119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313871 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.002 local terms energy: -151.226518 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -562.576076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691375 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.292 local terms energy: -154.996850 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -544.801677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.801677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419159 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.216 local terms energy: -144.467511 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -551.346122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183438 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.001 local terms energy: -152.872468 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.070 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -469.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.943239 (E_RNA) where: Base-Base interactions energy: -350.583 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.422 local terms energy: -123.938277 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -37.307 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -463.801201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.801201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.907012 (E_RNA) where: Base-Base interactions energy: -345.775 where: short stacking energy: -124.516 Base-Backbone interact. energy: 1.177 local terms energy: -122.275850 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -524.990955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869669 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.030 local terms energy: -139.696607 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -586.042798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195691 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -157.514976 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.146 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -568.586758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035499 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.001 local terms energy: -157.037506 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -566.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914315 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.001 local terms energy: -159.955522 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -563.661307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959392 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.291 local terms energy: -153.342020 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -561.262737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962174 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.008 local terms energy: -153.726948 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -544.144445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905880 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.158 local terms energy: -152.606946 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.187 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -546.851937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.851937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087494 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.006 local terms energy: -151.463109 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -471.798197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154923 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.042 local terms energy: -125.589596 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 3.357 (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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -494.842958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.363580 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.032 local terms energy: -128.571848 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -460.447935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.447935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.119377 (E_RNA) where: Base-Base interactions energy: -343.081 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.160 local terms energy: -119.602689 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -584.441053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750883 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -155.606 Base-Backbone interact. energy: 0.251 local terms energy: -160.738042 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -571.933554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108630 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.003 local terms energy: -159.072461 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -560.657689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202285 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.041 local terms energy: -156.356267 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -46.283 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -564.735109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050890 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.000 local terms energy: -155.767868 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.012 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -552.808355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980814 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.004 local terms energy: -146.019172 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.118 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -551.653122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013158 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.006 local terms energy: -144.449701 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -537.904504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219566 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.006 local terms energy: -160.657158 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -48.888 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -491.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.674940 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -132.718 Base-Backbone interact. energy: 0.195 local terms energy: -128.619622 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.725 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -522.271866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215471 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.240 local terms energy: -145.167839 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -488.757010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.757010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487894 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -132.217 Base-Backbone interact. energy: 1.705 local terms energy: -123.391812 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -585.409832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608946 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -159.795 Base-Backbone interact. energy: 1.561 local terms energy: -165.158107 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.258 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -581.412508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778554 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.000 local terms energy: -169.387904 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.925 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: 292 Temperature: 1.000000 Total energy: -572.529393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918915 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.001 local terms energy: -156.766937 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -562.046125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253666 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.046 local terms energy: -153.864686 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -47.078 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -562.428706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.428706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131836 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.002 local terms energy: -154.749021 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -545.374054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.962649 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.009 local terms energy: -146.706502 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.561 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -555.504497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694825 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.000 local terms energy: -155.489136 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -485.099094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267039 (E_RNA) where: Base-Base interactions energy: -353.014 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.055 local terms energy: -134.197942 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -522.016093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.016093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350010 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.029 local terms energy: -140.635725 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -470.583320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.605159 (E_RNA) where: Base-Base interactions energy: -352.646 where: short stacking energy: -123.955 Base-Backbone interact. energy: 1.575 local terms energy: -123.267496 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -582.554275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679518 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.158 local terms energy: -170.175959 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -585.251185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611788 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.006 local terms energy: -169.566020 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.359 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -571.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880904 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.001 local terms energy: -157.374379 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -568.617954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342405 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.003 local terms energy: -161.624164 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -554.775625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519109 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -155.056 Base-Backbone interact. energy: 0.460 local terms energy: -153.018914 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.163 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -548.429921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.429921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693450 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.005 local terms energy: -145.926114 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -547.815855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.498117 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.009 local terms energy: -149.426451 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -538.166375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847071 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.240 local terms energy: -148.581969 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -483.800704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.767351 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.509 local terms energy: -113.974814 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -453.696148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.696148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.848165 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -127.787 Base-Backbone interact. energy: 1.058 local terms energy: -118.610804 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -581.272336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542750 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.212 local terms energy: -168.747911 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -580.324642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737171 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.004 local terms energy: -163.048185 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.195 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -577.496082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979228 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.007 local terms energy: -159.313178 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -572.802703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829219 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.165 local terms energy: -155.897550 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -551.376613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.376613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654899 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.001 local terms energy: -156.286507 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -543.039378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.039378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.275118 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.741 local terms energy: -147.294185 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -544.944621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527210 (E_RNA) where: Base-Base interactions energy: -394.745 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.001 local terms energy: -150.781130 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.479 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -530.180688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.180688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669906 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.157 local terms energy: -136.806192 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -472.463058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548014 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -128.596 Base-Backbone interact. energy: -0.788 local terms energy: -117.719944 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -456.646580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.646580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.086042 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -132.876 Base-Backbone interact. energy: 0.503 local terms energy: -113.994195 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -41.568 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -592.801395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949467 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.004 local terms energy: -166.515461 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -579.932764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087388 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.041 local terms energy: -163.788265 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -573.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392095 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.000 local terms energy: -165.267947 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -573.070543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363555 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.001 local terms energy: -144.782595 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -562.757238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356435 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.002 local terms energy: -159.179524 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -551.115599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398636 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.344 local terms energy: -151.380421 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -50.679 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -533.973779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300814 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.022 local terms energy: -144.593991 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -544.383794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858844 (E_RNA) where: Base-Base interactions energy: -400.996 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.000 local terms energy: -145.324397 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -488.861324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179251 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.751 local terms energy: -127.286025 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -482.706060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165585 (E_RNA) where: Base-Base interactions energy: -346.836 where: short stacking energy: -133.963 Base-Backbone interact. energy: 0.778 local terms energy: -139.106709 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -42.315 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -585.032510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.282980 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.504 local terms energy: -174.853004 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.288706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555603 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.001 local terms energy: -167.492442 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -567.817919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.922537 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.378124 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.960 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -565.418100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977777 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.004 local terms energy: -151.928040 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.638 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -558.087681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093312 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.011 local terms energy: -155.917963 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -553.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342094 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.005 local terms energy: -142.419343 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -528.833014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.692530 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.588 local terms energy: -144.062592 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -548.217968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562815 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.003 local terms energy: -149.127089 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -486.964850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.964850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.867059 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -136.141 Base-Backbone interact. energy: 0.914 local terms energy: -123.857188 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -464.380808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.527517 (E_RNA) where: Base-Base interactions energy: -337.334 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.266 local terms energy: -128.927885 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -588.289130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.289130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521170 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.000 local terms energy: -166.352376 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -577.473560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808739 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.001 local terms energy: -157.032530 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -575.488737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.936219 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.123 local terms energy: -168.481525 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.220 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -577.487339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817734 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.265 local terms energy: -165.866054 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -556.806596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.062782 (E_RNA) where: Base-Base interactions energy: -403.491 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.000 local terms energy: -153.571134 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -541.578957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027283 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.043 local terms energy: -138.348405 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -547.594303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133816 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.001 local terms energy: -141.815744 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -532.432679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759123 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.002 local terms energy: -137.047370 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -495.170405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.705177 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.246 local terms energy: -127.052414 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.763 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -480.446327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.446327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.199039 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -129.360 Base-Backbone interact. energy: 0.441 local terms energy: -126.746203 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -587.903747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182606 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.043 local terms energy: -166.436641 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.898 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -576.749024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075464 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.007 local terms energy: -173.587101 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -53.131 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -574.014090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166418 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -162.489 Base-Backbone interact. energy: 0.989 local terms energy: -149.785178 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -562.220094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587446 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.002 local terms energy: -151.244014 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.831 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -555.521380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.521380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673551 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.002 local terms energy: -149.079689 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -556.241656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756846 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.002 local terms energy: -161.084797 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.731 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -545.847761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.157409 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.368 local terms energy: -141.846375 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -528.803131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.803131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441043 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.004 local terms energy: -140.276316 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -506.834008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.654575 (E_RNA) where: Base-Base interactions energy: -381.667 where: short stacking energy: -138.423 Base-Backbone interact. energy: 0.419 local terms energy: -126.406212 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -486.144321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.144321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801102 (E_RNA) where: Base-Base interactions energy: -359.469 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.519 local terms energy: -127.813753 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -582.247709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470779 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.004 local terms energy: -165.429004 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -580.811856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155174 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.004 local terms energy: -164.570532 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -578.988691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158114 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.002 local terms energy: -168.329954 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -53.267 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: 299 Temperature: 1.050000 Total energy: -558.334782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125529 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.326 local terms energy: -147.319952 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -567.653719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797038 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.001 local terms energy: -149.393316 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -549.646984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136245 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.402 local terms energy: -147.062103 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.233 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -544.874703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326422 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.041 local terms energy: -141.975363 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -497.030564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302129 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.045 local terms energy: -124.910736 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -526.607492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957149 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.002 local terms energy: -134.490404 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -464.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085713 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -123.244 Base-Backbone interact. energy: 0.623 local terms energy: -115.225291 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -581.299024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669555 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.003 local terms energy: -161.684684 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -573.715885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849005 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.242 local terms energy: -157.763216 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -580.650592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838188 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.002 local terms energy: -160.646679 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.291 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -560.130326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737135 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.022 local terms energy: -151.175067 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -565.378100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864028 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.002 local terms energy: -154.480208 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -546.409250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.454523 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.002 local terms energy: -140.637488 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -532.115394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427367 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.004 local terms energy: -138.163350 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -491.538202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415856 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.771 local terms energy: -124.823201 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -483.069503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.166400 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.036 local terms energy: -125.957795 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -522.409451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.409451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627153 (E_RNA) where: Base-Base interactions energy: -368.825 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.000 local terms energy: -154.801695 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -584.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472838 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.005 local terms energy: -160.190875 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.192 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -582.699183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899917 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.122 local terms energy: -167.165903 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.533 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -569.579131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100787 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.081 local terms energy: -167.671897 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -556.451260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.451260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592859 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.006 local terms energy: -149.558516 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -556.108518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754911 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.011 local terms energy: -152.139832 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -545.012987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322979 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.004 local terms energy: -145.785644 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -525.307705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481089 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.007 local terms energy: -148.139133 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -497.401349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630100 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -136.780 Base-Backbone interact. energy: 0.580 local terms energy: -130.390275 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -474.318451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.318451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563268 (E_RNA) where: Base-Base interactions energy: -342.111 where: short stacking energy: -120.526 Base-Backbone interact. energy: 0.687 local terms energy: -137.139212 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -531.511856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.938262 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.001 local terms energy: -140.906980 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -586.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710432 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.052 local terms energy: -159.726013 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -576.362946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280396 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.003 local terms energy: -165.386807 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -561.791241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853746 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.010 local terms energy: -149.952639 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -567.448370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723638 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.001 local terms energy: -151.750120 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -556.629301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809262 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.001 local terms energy: -156.920045 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -548.543265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814036 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.008 local terms energy: -145.665010 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -545.958934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052507 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.001 local terms energy: -149.447074 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -501.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.501373 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.035 local terms energy: -132.911889 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -38.448 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -536.053102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.053102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.310365 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -148.192 Base-Backbone interact. energy: 1.315 local terms energy: -135.021737 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -46.448 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: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -458.805918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.805918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301518 (E_RNA) where: Base-Base interactions energy: -332.219 where: short stacking energy: -123.180 Base-Backbone interact. energy: 0.427 local terms energy: -134.510235 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 7.496 (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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -585.218116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669805 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.003 local terms energy: -164.570103 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -50.160 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -586.937423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286836 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.002 local terms energy: -164.298400 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.775 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -565.501456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793078 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.004 local terms energy: -151.244148 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -558.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378065 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.139 local terms energy: -154.470322 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -50.686 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -549.676876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.676876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952929 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.001 local terms energy: -153.625501 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -559.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526433 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.214 local terms energy: -159.044889 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -544.255641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856728 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.025 local terms energy: -140.455113 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -526.332242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581100 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.026 local terms energy: -135.885839 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -492.416510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.416510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805728 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -139.294 Base-Backbone interact. energy: 1.543 local terms energy: -123.543120 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 1.389 (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: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -454.355975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.355975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.873092 (E_RNA) where: Base-Base interactions energy: -338.283 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.131 local terms energy: -120.736993 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -583.509230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593833 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.006 local terms energy: -164.511079 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -582.898927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360732 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -164.466488 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.677 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -566.553962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738131 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.156 local terms energy: -161.300310 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.184 (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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777745 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.001 local terms energy: -160.419258 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -550.509925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869760 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.001 local terms energy: -146.639399 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -546.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.803189 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.034 local terms energy: -146.265498 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.659 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -546.287020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662949 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.002 local terms energy: -152.413429 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.592 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -543.107704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.192118 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.239 local terms energy: -148.721732 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.002 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -501.804430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.804430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838011 (E_RNA) where: Base-Base interactions energy: -378.304 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.211 local terms energy: -124.322914 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -42.698 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -420.130957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.130957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.059083 (E_RNA) where: Base-Base interactions energy: -306.392 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.504 local terms energy: -116.168732 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -593.028405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460228 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.041 local terms energy: -173.181378 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.415 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -576.529796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298268 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.002 local terms energy: -166.550378 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -569.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349970 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.002 local terms energy: -154.505202 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -49.700 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -563.935799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218045 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.001 local terms energy: -149.624423 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -551.013283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449368 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.239 local terms energy: -144.979108 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -543.949084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.949084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612613 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.141 local terms energy: -145.490655 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -543.646461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436373 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.001 local terms energy: -153.297830 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.937 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -502.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.332061 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.184 local terms energy: -125.066439 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -520.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.249434 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.009 local terms energy: -135.515235 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -434.921902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.921902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.771527 (E_RNA) where: Base-Base interactions energy: -322.844 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.055 local terms energy: -117.261735 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -590.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870153 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.007 local terms energy: -166.717948 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.800 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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -582.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767710 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.008 local terms energy: -164.679667 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -574.428550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686366 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.000 local terms energy: -159.039216 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -578.326789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587081 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.002 local terms energy: -157.694663 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -563.306063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.306063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411477 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.002 local terms energy: -156.638374 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -549.650806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858987 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.002 local terms energy: -143.139588 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.393 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -535.601419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.704245 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.002 local terms energy: -152.839096 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -511.892447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.892447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.276100 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.096 local terms energy: -129.289024 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -39.812 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -517.300276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791820 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.002 local terms energy: -134.074081 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.492 (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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -443.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815107 (E_RNA) where: Base-Base interactions energy: -328.010 where: short stacking energy: -113.803 Base-Backbone interact. energy: 0.308 local terms energy: -118.113119 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -584.433282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293873 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.006 local terms energy: -165.750221 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -575.758494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934107 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.002 local terms energy: -168.838610 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -575.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876681 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.001 local terms energy: -159.373884 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -564.451493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653071 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.002 local terms energy: -158.229067 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -556.782013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076990 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.001 local terms energy: -149.534406 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -536.164207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988559 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.002 local terms energy: -145.083398 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -539.456594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849417 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.001 local terms energy: -143.819008 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -533.471551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963942 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.001 local terms energy: -139.004433 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.813 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -498.060299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.060299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.799199 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.325 local terms energy: -123.923968 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -455.064062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.064062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.854050 (E_RNA) where: Base-Base interactions energy: -325.409 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.019 local terms energy: -135.835139 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -577.415831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734798 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -159.181 Base-Backbone interact. energy: 0.218 local terms energy: -160.177363 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.319 (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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -585.561331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123277 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.009 local terms energy: -165.352479 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.152 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -564.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365117 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.291 local terms energy: -155.157372 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -567.116889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537295 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -155.517 Base-Backbone interact. energy: 0.306 local terms energy: -153.064716 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -556.773077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918374 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.016 local terms energy: -152.424934 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -547.812084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994230 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.420 local terms energy: -146.888008 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -538.894184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.894184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.572920 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -148.969 Base-Backbone interact. energy: 1.355 local terms energy: -147.750882 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.372 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -536.431436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669941 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.283 local terms energy: -141.399190 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -469.748310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.364221 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -135.618 Base-Backbone interact. energy: -0.007 local terms energy: -113.649364 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -461.011285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.011285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.653658 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.287 local terms energy: -115.667768 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -593.578192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687526 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.717438 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -569.408470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832721 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.122 local terms energy: -154.482524 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.480 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -582.956567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404312 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.002 local terms energy: -166.430767 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -561.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875567 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.003 local terms energy: -158.775988 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.947 (S_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: 309 Temperature: 1.100000 Total energy: -552.630517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963197 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.029 local terms energy: -148.004184 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.126 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -551.861427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.861427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372805 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.001 local terms energy: -143.988389 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -529.541014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.541014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.022037 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.246 local terms energy: -147.345811 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -536.169959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.169959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315925 (E_RNA) where: Base-Base interactions energy: -394.450 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.138 local terms energy: -141.728017 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -480.467580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020076 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.015 local terms energy: -110.324010 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -42.831 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.463030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.463030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393651 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.441 local terms energy: -122.101286 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.931 (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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -582.992094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167118 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.001 local terms energy: -166.566795 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.925 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -566.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.457689 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -152.860 Base-Backbone interact. energy: 0.373 local terms energy: -154.645175 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -578.246882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.246882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.511346 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.000 local terms energy: -162.942096 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -579.071476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445115 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.280 local terms energy: -159.445205 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -565.000764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631268 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.001 local terms energy: -149.593012 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -48.982 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -552.630173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943801 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.006 local terms energy: -148.532239 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -539.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628619 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.001 local terms energy: -137.067666 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -46.489 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -541.282319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.648649 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.002 local terms energy: -131.039377 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.366 (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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -475.678547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.678547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018841 (E_RNA) where: Base-Base interactions energy: -356.374 where: short stacking energy: -129.087 Base-Backbone interact. energy: 0.375 local terms energy: -121.019788 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -34.508 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -484.092215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.092215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.635648 (E_RNA) where: Base-Base interactions energy: -363.471 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.430 local terms energy: -121.734856 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -583.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251167 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.326576 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.118 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -584.902532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062139 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.042 local terms energy: -159.539199 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -570.525075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.860672 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.011 local terms energy: -154.788493 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -575.639036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793494 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.042 local terms energy: -163.766027 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -51.102 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -565.279302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717808 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.008 local terms energy: -167.965514 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -548.845644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.845644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291296 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.001 local terms energy: -150.276004 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.378 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -540.945256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.276304 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.025 local terms energy: -151.977823 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.784 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -526.136692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018843 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.002 local terms energy: -151.712250 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -460.153143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.153143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.172439 (E_RNA) where: Base-Base interactions energy: -352.722 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.765 local terms energy: -107.685939 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -478.573074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.573074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238899 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.010 local terms energy: -131.776918 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.666 (S_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: 312 Temperature: 0.900000 Total energy: -583.861447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179151 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.001 local terms energy: -152.523499 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -574.599341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061724 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.001 local terms energy: -163.572726 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.616933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241956 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.001 local terms energy: -167.901770 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.787 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -567.282283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601637 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.003 local terms energy: -150.701016 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -553.260738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396971 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -143.514294 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -560.196679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509373 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.002 local terms energy: -157.246346 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.340 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -536.868102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.815772 (E_RNA) where: Base-Base interactions energy: -390.907 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.004 local terms energy: -146.904627 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -550.624485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203908 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.010 local terms energy: -158.284635 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -476.471396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.471396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418739 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.005 local terms energy: -118.436323 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -471.929021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.929021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641380 (E_RNA) where: Base-Base interactions energy: -347.380 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.767 local terms energy: -129.089764 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -575.845416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912466 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.006 local terms energy: -164.701412 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -581.712535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922712 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.000 local terms energy: -159.966163 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -566.942953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463318 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.530363 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -561.688022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288387 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.003 local terms energy: -163.110136 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -557.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796798 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.000 local terms energy: -151.332893 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -559.719053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981975 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -153.209 Base-Backbone interact. energy: 0.464 local terms energy: -148.042694 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.987 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: 313 Temperature: 1.200000 Total energy: -540.202513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.546815 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.000 local terms energy: -149.995236 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -530.942754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200642 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.167 local terms energy: -136.609007 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -479.430934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.556232 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.024 local terms energy: -118.538087 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -474.517592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.999088 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.444 local terms energy: -129.466210 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -586.105035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.455798 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.732 local terms energy: -164.670119 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -565.204847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435664 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.000 local terms energy: -157.450770 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -563.353805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876517 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.001 local terms energy: -153.005194 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -568.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787067 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.042 local terms energy: -157.608979 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -551.757309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.757309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919498 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.009 local terms energy: -146.515001 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -561.272440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.272440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405769 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.239 local terms energy: -152.239078 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -549.635936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149619 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.027 local terms energy: -138.107488 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -535.929027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.432547 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.415 local terms energy: -149.433710 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -476.453638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.839083 (E_RNA) where: Base-Base interactions energy: -354.412 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.445 local terms energy: -128.743411 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -456.965324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.965324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.221810 (E_RNA) where: Base-Base interactions energy: -347.223 where: short stacking energy: -119.654 Base-Backbone interact. energy: 0.317 local terms energy: -116.315915 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -587.399209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862627 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.002 local terms energy: -165.165638 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -578.997102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101999 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.616 local terms energy: -159.313393 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -571.155113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632131 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.002 local terms energy: -156.162609 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.234 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -560.054936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.187863 (E_RNA) where: Base-Base interactions energy: -408.311 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.001 local terms energy: -151.875779 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.492 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -554.049155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656864 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.004 local terms energy: -147.110678 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -538.119696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548533 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.005 local terms energy: -140.496745 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -548.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179863 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.004 local terms energy: -157.014471 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -539.305051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900133 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.044429 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -475.375172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.375172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261955 (E_RNA) where: Base-Base interactions energy: -340.193 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.266 local terms energy: -139.802287 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -473.810253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841151 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -128.719 Base-Backbone interact. energy: -1.209 local terms energy: -132.914907 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -589.748822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953674 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.002 local terms energy: -164.927077 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -576.730458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909599 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.002 local terms energy: -157.019049 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.501 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -567.283686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699383 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.241 local terms energy: -155.825527 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -562.066206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.066206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489803 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.240 local terms energy: -151.852879 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -546.449961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807216 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.004 local terms energy: -144.489919 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -548.244029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690297 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.790 local terms energy: -153.332961 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -48.360 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -551.914395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250502 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.001 local terms energy: -153.469306 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -536.028189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.028189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415096 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.002 local terms energy: -143.902916 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -496.428694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.428694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464928 (E_RNA) where: Base-Base interactions energy: -360.604 where: short stacking energy: -130.181 Base-Backbone interact. energy: -1.685 local terms energy: -136.274471 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -472.756303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.756303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.755742 (E_RNA) where: Base-Base interactions energy: -348.882 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.002 local terms energy: -124.871831 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -41.028 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -586.781491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.363182 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.004 local terms energy: -164.915886 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.635 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -576.466222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654433 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.168 local terms energy: -159.791749 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -567.229972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340868 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.042 local terms energy: -160.086955 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -562.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175718 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.004 local terms energy: -155.726536 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.650 (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: 317 Temperature: 1.100000 Total energy: -564.397628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636173 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.002 local terms energy: -153.070005 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -545.462615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.006537 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.386136 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.956 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -550.911683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.911683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642218 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.001 local terms energy: -151.122770 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -532.333418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.333418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778277 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.002 local terms energy: -137.977918 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -474.528468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.403911 (E_RNA) where: Base-Base interactions energy: -351.284 where: short stacking energy: -119.729 Base-Backbone interact. energy: 2.209 local terms energy: -126.941634 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.875 (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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -520.171823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.171823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.518049 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.006 local terms energy: -118.711482 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -591.489355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583273 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.001 local terms energy: -166.942254 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -577.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165499 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.011 local terms energy: -163.568226 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.366 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: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -574.798079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255036 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.019 local terms energy: -160.601437 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.790452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900306 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.006 local terms energy: -153.184426 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -564.363421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.363421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219834 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.002 local terms energy: -160.703881 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -551.661076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.041363 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.004 local terms energy: -146.728311 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -542.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951660 (E_RNA) where: Base-Base interactions energy: -394.139 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.001 local terms energy: -148.811083 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.897 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -538.486448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851893 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.049 local terms energy: -152.664724 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -525.414549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.414549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.446728 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.004 local terms energy: -145.999469 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -472.104823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.104823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464288 (E_RNA) where: Base-Base interactions energy: -344.540 where: short stacking energy: -116.248 Base-Backbone interact. energy: -1.855 local terms energy: -128.069571 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -580.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149096 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.003 local terms energy: -160.933302 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -573.474989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728977 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.001 local terms energy: -165.032584 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -47.883 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -569.522184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927315 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.257 local terms energy: -166.431198 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -567.977495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371011 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.001 local terms energy: -151.825922 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.911 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -559.189697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383005 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.001 local terms energy: -155.864412 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -547.555414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.555414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781243 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.005 local terms energy: -142.383086 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.322 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -535.895577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.400031 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.001 local terms energy: -128.599528 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.150 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: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -542.171940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307233 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.002 local terms energy: -141.733015 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -518.301740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683177 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.000 local terms energy: -142.976047 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -467.425717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.425717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.131271 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.320 local terms energy: -105.963562 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -582.966334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191368 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.042 local terms energy: -167.558081 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -567.528174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669454 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.003 local terms energy: -151.291466 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.437 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -581.581600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010409 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.005 local terms energy: -172.212841 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -564.645982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756545 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.012 local terms energy: -156.609155 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -556.377433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646169 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.003 local terms energy: -155.631721 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -50.486 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: 320 Temperature: 1.150000 Total energy: -546.016349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517820 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.007 local terms energy: -148.492081 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -539.493388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675290 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.125 local terms energy: -140.502263 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -49.309 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -540.053138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.361324 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.290 local terms energy: -144.126475 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -482.616291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.616291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.456729 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -130.539 Base-Backbone interact. energy: 4.982 local terms energy: -115.815089 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -539.235030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906132 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.001 local terms energy: -144.639123 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -585.568262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984326 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.000 local terms energy: -171.590428 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -582.230706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486041 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.351322 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.934 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -575.471142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576279 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.003 local terms energy: -160.436273 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -556.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316735 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -149.955 Base-Backbone interact. energy: 0.028 local terms energy: -159.575369 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -50.129 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -555.684236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098304 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.287 local terms energy: -161.464769 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -50.578 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -552.543701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197687 (E_RNA) where: Base-Base interactions energy: -400.044 where: short stacking energy: -156.367 Base-Backbone interact. energy: 0.376 local terms energy: -153.528745 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -539.469411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918296 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.290 local terms energy: -148.626206 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -542.126865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.741169 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.891 local terms energy: -155.154452 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.373 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -498.385316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.385316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402218 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -131.397 Base-Backbone interact. energy: 2.705 local terms energy: -132.091240 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.017 (S_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: 321 Temperature: 1.350000 Total energy: -522.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.010130 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.001 local terms energy: -137.763502 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -581.753176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000679 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.003 local terms energy: -159.686478 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -577.060442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504090 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.560928 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.444 (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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -563.516915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658863 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.000 local terms energy: -157.938959 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -560.688059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239772 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.001 local terms energy: -155.237638 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.482784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970420 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.003 local terms energy: -157.131428 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -554.527201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820994 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.402 local terms energy: -149.694705 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -561.974486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567424 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.244 local terms energy: -160.689622 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -531.809036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.809036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324749 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.000 local terms energy: -147.432273 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -540.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.017657 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.246 local terms energy: -138.681178 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -472.093695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.093695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854493 (E_RNA) where: Base-Base interactions energy: -346.572 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.081 local terms energy: -129.860074 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -589.487049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578073 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.002 local terms energy: -161.172339 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.595 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: 323 Temperature: 0.950000 Total energy: -579.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426301 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.156 local terms energy: -166.094505 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -574.268869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560104 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.002 local terms energy: -161.920771 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -567.989395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224031 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.296 local terms energy: -155.267409 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -560.873825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.873825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336458 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.004 local terms energy: -157.104641 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -556.642455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328524 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.215 local terms energy: -165.476015 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.166 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -553.851552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176680 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.001 local terms energy: -142.549724 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -549.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.856192 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.001 local terms energy: -144.618544 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -526.940451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.940451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575714 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.001 local terms energy: -139.101942 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -477.753524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.264100 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -129.306 Base-Backbone interact. energy: 0.522 local terms energy: -121.935970 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -593.346524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.453380 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.000 local terms energy: -170.818076 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -49.044 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -586.256248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.256248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425540 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.004 local terms energy: -165.119882 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -576.630381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809751 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.041 local terms energy: -162.156609 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -561.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946758 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.044 local terms energy: -150.970605 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.781 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -555.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.682881 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.007 local terms energy: -154.135178 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -572.849548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.849548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438677 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.003 local terms energy: -163.783791 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.960 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -541.519364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076268 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.001 local terms energy: -140.379015 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -46.915 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: 324 Temperature: 1.250000 Total energy: -538.862470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090607 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.003 local terms energy: -142.860634 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -525.603017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.603017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993252 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.001 local terms energy: -134.264061 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -473.318589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.612355 (E_RNA) where: Base-Base interactions energy: -345.838 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.141 local terms energy: -131.632977 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 4.294 (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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -588.839886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344877 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.002 local terms energy: -162.261716 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -571.249801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647961 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.002 local terms energy: -156.166000 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -574.506651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868193 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -161.202211 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -557.001894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399159 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.248 local terms energy: -147.067613 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -556.585309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913729 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.012 local terms energy: -148.951507 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -563.518813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.518813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914907 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.002 local terms energy: -152.301172 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -50.554 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -550.333654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.333654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641075 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.003 local terms energy: -142.271107 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.551 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -535.588323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.336322 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.001 local terms energy: -151.684103 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.591 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -519.284090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643318 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.002 local terms energy: -138.243152 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -456.977933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.977933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.683450 (E_RNA) where: Base-Base interactions energy: -347.133 where: short stacking energy: -131.582 Base-Backbone interact. energy: 1.640 local terms energy: -114.190465 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 2.706 (S_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: 326 Temperature: 0.900000 Total energy: -583.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229571 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.012 local terms energy: -168.448129 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -579.513947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724098 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.001 local terms energy: -165.870571 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -574.127039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576236 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.687023 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -573.093008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367778 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.574 local terms energy: -161.575884 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -561.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097004 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.005 local terms energy: -158.551036 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.325 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: 326 Temperature: 1.150000 Total energy: -558.867649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175394 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.002 local terms energy: -153.493462 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -544.565634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.565634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909848 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.004 local terms energy: -145.887578 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -521.050078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.050078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.320515 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.004 local terms energy: -131.942338 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -526.432248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.432248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729808 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.797 local terms energy: -139.766727 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.061 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: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -453.168655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.168655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.410747 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.449 local terms energy: -115.330571 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 3.242 (S_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: 327 Temperature: 0.900000 Total energy: -590.227739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398270 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.000 local terms energy: -163.755533 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.140 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -577.969989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189025 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.000 local terms energy: -165.525118 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -570.757134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087496 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.198 local terms energy: -158.206031 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -556.318000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701054 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.043 local terms energy: -147.613105 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -560.729664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402965 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.009 local terms energy: -159.076613 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -548.114915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358229 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.002 local terms energy: -152.689937 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -547.175222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.175222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965103 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.000 local terms energy: -157.393641 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.790 (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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -522.002948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.002948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218841 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.025 local terms energy: -144.033852 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.452 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: 327 Temperature: 1.300000 Total energy: -525.269302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.269302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.835493 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.002 local terms energy: -146.809495 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -455.173226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675790 (E_RNA) where: Base-Base interactions energy: -335.243 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.529 local terms energy: -120.903234 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -587.426554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644494 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.001 local terms energy: -167.333794 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -576.090825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459488 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.041 local terms energy: -155.511108 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -566.911977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.161636 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.157 local terms energy: -152.501597 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.878 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -566.832961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125512 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.003 local terms energy: -154.281222 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.461 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -565.510943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.510943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780839 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.043 local terms energy: -152.511879 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -556.881189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189455 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.003 local terms energy: -156.073146 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -530.406128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.667528 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.001 local terms energy: -140.192024 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -540.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510448 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.004 local terms energy: -151.174243 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -519.557062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.807795 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.022 local terms energy: -133.346117 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -462.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675170 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -127.245 Base-Backbone interact. energy: 4.417 local terms energy: -129.482779 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -588.701963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072350 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.124 local terms energy: -168.858674 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.339 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -578.819060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115320 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.001 local terms energy: -157.547552 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.714 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -573.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305525 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.043 local terms energy: -160.624409 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -568.672688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854177 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.008 local terms energy: -156.411879 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -49.325 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -557.766222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435886 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.002 local terms energy: -144.421308 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -545.915206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266346 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.002 local terms energy: -141.168356 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -543.000880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581618 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.001 local terms energy: -146.034153 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.043 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -545.524750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823138 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.158 local terms energy: -158.253122 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -522.906416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362925 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.009 local terms energy: -132.683750 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.951 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -464.318630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.588564 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -125.447 Base-Backbone interact. energy: -0.023 local terms energy: -116.877876 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -596.071943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329256 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.003 local terms energy: -168.887861 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -581.605586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925952 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.002 local terms energy: -170.627038 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.654 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -561.336599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876717 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.124 local terms energy: -153.049669 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.087 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -566.710080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040734 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.082 local terms energy: -152.392581 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.488 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -544.151688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637888 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.000 local terms energy: -147.573970 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -555.535292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140494 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.002 local terms energy: -161.268027 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.920 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -550.647482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.647482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869293 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.009 local terms energy: -149.593288 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -529.250170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.250170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484727 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.005 local terms energy: -138.399996 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -470.955134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.393472 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -132.168 Base-Backbone interact. energy: 1.226 local terms energy: -114.898740 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -523.481485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284890 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.019 local terms energy: -134.179701 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -45.597 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -587.705844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973395 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.248 local terms energy: -162.826389 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -574.813279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.150965 (E_RNA) where: Base-Base interactions energy: -407.352 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.213 local terms energy: -167.585726 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.410 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -579.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389996 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -158.417831 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.311 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -556.895907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054224 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.125 local terms energy: -149.713017 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -554.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135440 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.004 local terms energy: -147.814448 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -553.579748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.579748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049618 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.588 local terms energy: -155.328796 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -549.342755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567073 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.575 local terms energy: -141.767770 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -50.178 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -457.867246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.676570 (E_RNA) where: Base-Base interactions energy: -331.243 where: short stacking energy: -125.620 Base-Backbone interact. energy: 0.837 local terms energy: -131.269770 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -522.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548050 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.728 local terms energy: -141.135874 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -514.842336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434349 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.000 local terms energy: -140.440559 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -582.237240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361055 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.001 local terms energy: -160.403105 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -575.929705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.009868 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.343517 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -570.174246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867261 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.001 local terms energy: -153.665359 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.434 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -562.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940698 (E_RNA) where: Base-Base interactions energy: -408.681 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.001 local terms energy: -154.258515 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -49.825 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -558.647397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841912 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.001 local terms energy: -153.376864 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -563.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225365 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.002 local terms energy: -158.850205 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -553.437734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851560 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.003 local terms energy: -148.954844 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.945 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: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -457.962243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.298170 (E_RNA) where: Base-Base interactions energy: -353.616 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.074 local terms energy: -106.608561 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -538.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779165 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.011 local terms energy: -150.047336 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.142 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -503.539643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.983471 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.062 local terms energy: -141.965280 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -579.458560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755941 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.548935 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -590.480681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.480681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663951 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.512487 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -569.657610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817769 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -158.388 Base-Backbone interact. energy: 0.180 local terms energy: -154.524190 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.194 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.772757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.890056 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.002 local terms energy: -157.728168 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -552.673522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.161695 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.001 local terms energy: -141.956998 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -547.318466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509930 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.001 local terms energy: -147.647289 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -542.125566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.125566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213368 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.002 local terms energy: -136.798794 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -534.101237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598254 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.002 local terms energy: -137.755410 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.960 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -455.801015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.871018 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -132.601 Base-Backbone interact. energy: 1.855 local terms energy: -114.750655 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -517.678090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.678090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.156974 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.001 local terms energy: -135.703352 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -585.986916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089252 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.241 local terms energy: -168.999565 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -572.224584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331644 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.127 local terms energy: -153.625345 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.971 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -578.164616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244574 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.042 local terms energy: -155.572355 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -558.054810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277509 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.385289 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -562.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711628 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.240 local terms energy: -159.707839 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -548.534955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210809 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.054 local terms energy: -146.186375 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -541.102122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263121 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -150.534 Base-Backbone interact. energy: 2.388 local terms energy: -145.489553 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -533.216376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497445 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.004 local terms energy: -143.130389 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -527.688578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.688578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.193410 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.313 local terms energy: -133.643292 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -453.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.914421 (E_RNA) where: Base-Base interactions energy: -335.091 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.067 local terms energy: -121.757128 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -584.464027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.722581 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.003 local terms energy: -168.302548 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -576.073796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279726 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.631 local terms energy: -166.094530 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -576.465207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633259 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.292 local terms energy: -161.348463 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -559.034167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538176 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.009 local terms energy: -146.713009 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -561.961908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345114 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.002 local terms energy: -160.997379 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -554.854213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.854213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038240 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.242 local terms energy: -159.525981 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -538.518258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256187 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.020 local terms energy: -142.062690 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -541.152115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700873 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.002 local terms energy: -144.896264 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -521.175751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.995026 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.405 local terms energy: -139.415025 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -440.324144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.324144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.913952 (E_RNA) where: Base-Base interactions energy: -323.042 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.157 local terms energy: -129.441719 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -589.527290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895282 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.003 local terms energy: -167.453475 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -51.262 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -576.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.174414 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.575 local terms energy: -158.907869 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -575.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784927 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -155.005 Base-Backbone interact. energy: 0.740 local terms energy: -164.301227 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -568.237317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.641928 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.418496 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.719 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -560.245521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.630162 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.388 local terms energy: -146.528876 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.321 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: 336 Temperature: 1.150000 Total energy: -559.757114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855942 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.000 local terms energy: -154.074602 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -550.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982347 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.045 local terms energy: -147.467795 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -48.119 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -537.788565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.788565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.628438 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.016 local terms energy: -141.920911 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -430.146466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.146466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.645109 (E_RNA) where: Base-Base interactions energy: -316.482 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.023 local terms energy: -120.592184 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -509.865320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.032609 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.200 local terms energy: -130.862516 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -591.097698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186024 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.043 local terms energy: -164.011429 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.557 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: 337 Temperature: 0.950000 Total energy: -583.476705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554053 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -164.149 Base-Backbone interact. energy: 0.241 local terms energy: -158.434113 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -570.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176897 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.245 local terms energy: -157.726533 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -564.579947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994609 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.010 local terms energy: -157.183375 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.510 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -556.394458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658182 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.281 local terms energy: -153.327299 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.581 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -557.011950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284691 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.000 local terms energy: -155.006242 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -529.367743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041675 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.167 local terms energy: -141.930629 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -522.082853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795623 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.011 local terms energy: -146.200382 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -410.719415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.719415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.442375 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.170 local terms energy: -110.091396 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -501.664047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.664047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205784 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.320 local terms energy: -129.265058 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -580.033846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353527 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.005 local terms energy: -154.332552 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -579.441519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489292 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.000 local terms energy: -153.198695 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -565.284052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324898 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.001 local terms energy: -155.688107 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -553.234818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873429 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.002 local terms energy: -146.073528 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.259 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -564.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726783 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.926184 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -545.542207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.123083 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.002 local terms energy: -150.213702 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -536.958009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.628730 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.005 local terms energy: -144.753971 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -530.345760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.345760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.921608 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -148.086 Base-Backbone interact. energy: 0.183 local terms energy: -137.348545 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -495.827163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.827163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558315 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.002 local terms energy: -122.031337 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -414.703245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.703245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.463877 (E_RNA) where: Base-Base interactions energy: -308.102 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.014 local terms energy: -115.018611 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -592.809921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377739 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.004 local terms energy: -168.145606 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.327 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -582.675196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907931 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.003 local terms energy: -158.643012 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -572.198089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.372795 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -155.371186 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -563.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507578 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.002 local terms energy: -160.723337 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -540.099611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386165 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.001 local terms energy: -149.422930 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.419 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -537.068061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748036 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.006 local terms energy: -146.739058 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -548.801784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992116 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.012447 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -526.503160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.616519 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.001 local terms energy: -135.861465 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -508.229643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.229643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403965 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.033 local terms energy: -121.535584 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -47.669 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -406.574527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.595619 (E_RNA) where: Base-Base interactions energy: -301.455 where: short stacking energy: -106.198 Base-Backbone interact. energy: 0.123 local terms energy: -110.642426 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -574.264184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667334 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.006 local terms energy: -156.752505 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.926 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -584.262032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552765 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.001 local terms energy: -160.995518 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -569.095893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308950 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.007 local terms energy: -163.730087 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -561.409944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831751 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -156.432 Base-Backbone interact. energy: 0.416 local terms energy: -160.237007 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -552.536323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987497 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.368 local terms energy: -144.426954 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -543.921385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798451 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.011 local terms energy: -136.456737 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.664 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -535.722770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.722770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.089093 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.008 local terms energy: -143.384980 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -538.046742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.046742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605111 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.001 local terms energy: -141.718829 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -48.344 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: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -520.170511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.170511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.627525 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.250 local terms energy: -135.556205 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -420.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.597936 (E_RNA) where: Base-Base interactions energy: -304.242 where: short stacking energy: -114.159 Base-Backbone interact. energy: 0.565 local terms energy: -129.921248 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -575.684806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865654 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.169 local terms energy: -158.447740 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -575.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791699 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.166 local terms energy: -162.366283 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -572.758768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010444 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.000 local terms energy: -158.450506 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -559.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919980 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.577 local terms energy: -157.895063 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -548.094948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471895 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.054 local terms energy: -145.221047 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -549.879038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160147 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.003 local terms energy: -142.317922 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -532.719130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.719130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.100499 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -146.044 Base-Backbone interact. energy: 1.083 local terms energy: -143.678428 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -523.420388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423967 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.002 local terms energy: -125.283968 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -45.907 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -514.048309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.540435 (E_RNA) where: Base-Base interactions energy: -378.135 where: short stacking energy: -137.567 Base-Backbone interact. energy: 0.029 local terms energy: -136.434548 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -440.262634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.262634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.135628 (E_RNA) where: Base-Base interactions energy: -336.213 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.583 local terms energy: -114.166920 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -582.018163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220647 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.002 local terms energy: -164.433891 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -575.805429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947360 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.007 local terms energy: -152.535067 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.583 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: 342 Temperature: 1.000000 Total energy: -569.126030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414353 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.002 local terms energy: -153.443081 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.539 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -555.838366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447756 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.013 local terms energy: -147.510611 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -560.184684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090797 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.001 local terms energy: -157.666050 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -551.723348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.938417 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.002 local terms energy: -146.733534 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -543.341243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.475649 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.006 local terms energy: -145.699260 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -534.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.458938 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.000 local terms energy: -140.576249 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -495.405375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.405375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555349 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.158 local terms energy: -130.651597 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -508.285240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.673391 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.022 local terms energy: -130.117252 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -43.378 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -588.007725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122647 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.001 local terms energy: -168.312099 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.124 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -572.501944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594317 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.001 local terms energy: -157.444942 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -573.289469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.553022 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.004 local terms energy: -152.558678 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -557.711711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135408 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.006 local terms energy: -151.035565 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -554.867275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901450 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -148.864034 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -49.724 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -549.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875773 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.159 local terms energy: -137.469110 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -553.175573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923224 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.001 local terms energy: -145.045272 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -548.630726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821989 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.001 local terms energy: -145.166833 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -505.570739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.656849 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -143.064 Base-Backbone interact. energy: 0.959 local terms energy: -128.510916 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -514.782062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.782062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.096902 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -146.276 Base-Backbone interact. energy: 1.703 local terms energy: -130.108363 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -583.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.979977 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.003 local terms energy: -166.753955 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.195 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: 344 Temperature: 0.950000 Total energy: -576.952303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249422 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -159.146237 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.958 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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -572.256130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.256130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853745 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.000 local terms energy: -159.076362 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -561.402962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604393 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.004 local terms energy: -154.864370 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -552.547273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375025 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.000 local terms energy: -153.961312 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -546.129453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134607 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.002 local terms energy: -142.309378 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -544.431162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637115 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.023 local terms energy: -143.955015 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -46.121 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -541.266166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.558058 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.004 local terms energy: -141.732630 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -519.164633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.666083 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.003 local terms energy: -141.679258 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -489.388862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.388862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.603389 (E_RNA) where: Base-Base interactions energy: -359.911 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.004 local terms energy: -130.688844 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -585.705315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782458 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.402951 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -574.391545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502658 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.041 local terms energy: -163.086608 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -573.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177498 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.001 local terms energy: -165.744070 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.048 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -566.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211902 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.000 local terms energy: -158.408646 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.810 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.106271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.628269 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.002 local terms energy: -159.416920 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -540.875152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997533 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.002 local terms energy: -157.635193 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 1.122 (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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -537.915150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.191872 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.002 local terms energy: -144.434200 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -539.657173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.657173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201946 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.589 local terms energy: -141.867945 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -537.750467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.750467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005660 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.009 local terms energy: -142.981736 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -499.478938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.424398 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.676 local terms energy: -134.228697 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -571.610716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664575 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.002 local terms energy: -160.538834 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -580.284528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380458 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.165 local terms energy: -161.008990 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -574.832623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.832623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390445 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.000 local terms energy: -165.893450 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -555.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955417 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.219 local terms energy: -152.449259 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -568.968281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607392 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -153.551 Base-Backbone interact. energy: 0.530 local terms energy: -158.602036 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.426 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -557.731913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.254904 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.042 local terms energy: -151.186763 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -545.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307819 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.002 local terms energy: -152.495097 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -528.472736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453409 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.295 local terms energy: -139.713418 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -536.483137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.483137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240840 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.009 local terms energy: -146.931228 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -526.941006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527536 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -144.816 Base-Backbone interact. energy: 0.862 local terms energy: -139.944668 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.485 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -576.306774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602668 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.438 local terms energy: -158.698505 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -581.995960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662538 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.001 local terms energy: -166.751653 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -570.558067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867297 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.825570 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -567.484079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.163632 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.007 local terms energy: -150.768814 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -555.833272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058348 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.000 local terms energy: -150.826199 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -554.782317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870031 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.281 local terms energy: -149.535508 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -554.122084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596406 (E_RNA) where: Base-Base interactions energy: -400.285 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.001 local terms energy: -154.310084 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -540.393139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004263 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.017 local terms energy: -139.837891 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -518.045142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050609 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -137.261 Base-Backbone interact. energy: 0.103 local terms energy: -146.625871 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -526.386966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702637 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.087 local terms energy: -135.395957 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -581.938173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154519 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.323311 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.692 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -574.541473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678421 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.004 local terms energy: -157.949819 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -577.920647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244705 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.001 local terms energy: -165.377962 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -565.531288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657477 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.006 local terms energy: -156.326872 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -558.562976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142591 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.123 local terms energy: -154.819957 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.898 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -558.230383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425718 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.001 local terms energy: -155.302854 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -542.407060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.407060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803094 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.001 local terms energy: -146.793018 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.661 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -542.167677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.166848 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.002 local terms energy: -152.862287 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -50.241 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -521.621340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.253684 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.010 local terms energy: -135.788979 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.632 (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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -510.566936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.566936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.145045 (E_RNA) where: Base-Base interactions energy: -376.117 where: short stacking energy: -139.686 Base-Backbone interact. energy: 0.601 local terms energy: -135.628872 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -46.074 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -572.439477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664273 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.002 local terms energy: -162.092743 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -581.284055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656573 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.014 local terms energy: -162.214964 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.641 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -573.904360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259537 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.001 local terms energy: -154.843988 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -562.050649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.050649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418571 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.001 local terms energy: -150.665457 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -561.742026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468388 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.001 local terms energy: -161.845891 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -541.953397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300141 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.001 local terms energy: -150.244212 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -545.305885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472388 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.006 local terms energy: -142.555451 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.086 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -540.551333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.551333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.920913 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.002 local terms energy: -149.073659 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -532.447678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439078 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.042 local terms energy: -144.100915 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -518.974694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368368 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.674 local terms energy: -137.317949 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -581.238595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355033 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.282 local terms energy: -155.432831 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -574.323433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.651943 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.576 local terms energy: -163.862027 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -570.144200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195937 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.006 local terms energy: -149.774930 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -53.183 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: 350 Temperature: 1.050000 Total energy: -556.645877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.645877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961084 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.004 local terms energy: -142.042264 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.512 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -563.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447221 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.002 local terms energy: -150.594090 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -48.926 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -552.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.985990 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.007 local terms energy: -148.052065 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.540 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -538.835009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.835009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913831 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.086 local terms energy: -144.319794 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -544.982206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582507 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.122 local terms energy: -141.769444 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -523.619595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.619595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026124 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.011 local terms energy: -136.298834 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -520.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.208798 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.006 local terms energy: -123.280892 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -47.551 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -584.402165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584640 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.001 local terms energy: -167.291434 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.853 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -570.413691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828151 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.418 local terms energy: -156.663909 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -566.247357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815072 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.404 local terms energy: -159.639580 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.472 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: 351 Temperature: 1.050000 Total energy: -574.349370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597422 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -154.351290 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -555.261883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.261883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539918 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.042 local terms energy: -143.783484 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -50.559 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -559.002015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302530 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.763656 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -555.821344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902000 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.002 local terms energy: -147.906287 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -532.332403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.332403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149125 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.052 local terms energy: -145.628900 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -525.860744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425997 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.002 local terms energy: -141.337177 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -512.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624081 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.254 local terms energy: -127.835195 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -586.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847702 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.584708 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -576.989225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068673 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.054 local terms energy: -161.942515 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -572.590845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090427 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.241 local terms energy: -154.462398 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.407 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -562.659544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153796 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.003 local terms energy: -149.990916 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -567.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911889 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.084 local terms energy: -153.030617 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -552.484586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848683 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.002 local terms energy: -155.274191 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -546.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389024 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.012 local terms energy: -150.811824 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -532.895958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524088 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.000 local terms energy: -141.912373 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -45.497 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -528.029672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471593 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.001 local terms energy: -135.806156 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -515.121270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.121270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102273 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.242 local terms energy: -132.882614 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -579.295687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463407 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.702 local terms energy: -158.399709 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.168 (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: 353 Temperature: 0.950000 Total energy: -579.852618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340105 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.126 local terms energy: -168.288224 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -566.361714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.361714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839784 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.003 local terms energy: -155.672721 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.065 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -574.290014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.842729 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -160.284 Base-Backbone interact. energy: 0.258 local terms energy: -166.999377 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -551.598886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.231732 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.164 local terms energy: -153.271926 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -554.404442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769193 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.032 local terms energy: -153.305076 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.766 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -548.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997143 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.001 local terms energy: -151.178921 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -530.777293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.777293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250053 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.534 local terms energy: -132.484473 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -48.510 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -505.624170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.624170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.072126 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.569 local terms energy: -120.072095 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -519.265367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.840068 (E_RNA) where: Base-Base interactions energy: -381.662 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.449 local terms energy: -137.729674 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -583.327989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.327989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452017 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.243 local terms energy: -161.161998 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.225 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: 354 Temperature: 0.950000 Total energy: -583.573928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775623 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.172 local terms energy: -159.900806 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.568 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -576.037354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575568 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.003 local terms energy: -164.406429 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -563.185528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922031 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.005 local terms energy: -159.346089 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -561.264030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781435 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.157 local terms energy: -155.349161 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -540.914265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.914265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053577 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.155 local terms energy: -142.127548 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -529.334974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760110 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.005 local terms energy: -138.927765 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -533.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428094 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.039 local terms energy: -144.126663 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.402 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: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -527.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.254913 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -147.183 Base-Backbone interact. energy: 0.601 local terms energy: -144.604334 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -497.191866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.830223 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.003 local terms energy: -121.307919 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -579.965000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303174 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -160.528 Base-Backbone interact. energy: 0.124 local terms energy: -163.131810 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.681 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -580.169968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270589 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.173 local terms energy: -161.051306 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.574 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -574.269414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688182 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.002 local terms energy: -159.840618 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -554.524175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587784 (E_RNA) where: Base-Base interactions energy: -401.845 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.010 local terms energy: -153.875782 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -563.302014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414026 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.003 local terms energy: -155.759381 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -52.022 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -550.081553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647362 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.042 local terms energy: -146.589693 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -540.404727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184374 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.045 local terms energy: -136.189801 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.150 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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -538.282638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.282638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620203 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.002 local terms energy: -147.558784 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -46.752 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: 355 Temperature: 1.300000 Total energy: -528.355810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.824887 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.006 local terms energy: -141.948347 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -498.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073541 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.003 local terms energy: -118.213301 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -45.242 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -590.748698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308299 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.003 local terms energy: -172.087909 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.482 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -579.839667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309238 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.003 local terms energy: -169.650990 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.047 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -564.447601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139348 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.178257 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -570.294536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606137 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.002 local terms energy: -154.309739 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.224 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -555.237033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323733 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -142.339 Base-Backbone interact. energy: -0.636 local terms energy: -156.770951 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -549.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981260 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.001 local terms energy: -147.146959 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -549.450061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162248 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.001 local terms energy: -152.188516 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.679 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -541.083362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774176 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.001 local terms energy: -145.099968 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.515 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -519.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.980494 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.168 local terms energy: -132.870043 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -524.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.373417 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.124 local terms energy: -138.896190 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -582.358136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897053 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.001 local terms energy: -158.611788 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.047 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -576.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139382 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.013 local terms energy: -162.174450 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.708 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -573.795751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843045 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.004 local terms energy: -170.065578 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -551.200535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088785 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.025 local terms energy: -151.721692 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -561.803443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162695 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.002 local terms energy: -149.404941 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -558.100261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195330 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.000 local terms energy: -147.690827 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -546.822833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876500 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -146.482332 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -527.373491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.373491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660240 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.001 local terms energy: -129.607248 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -496.338949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.338949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868299 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.021 local terms energy: -131.001358 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -39.664 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -528.574450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.574450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067830 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.000 local terms energy: -127.955258 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -584.859602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216735 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.001 local terms energy: -167.074562 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.027 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -578.672725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973707 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.002 local terms energy: -167.302882 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.175 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -578.410340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692617 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.045 local terms energy: -166.130839 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -566.453138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902377 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.001 local terms energy: -147.585992 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -556.626516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994338 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.003 local terms energy: -157.051644 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -534.170644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.170644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368039 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.224 local terms energy: -135.703280 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -536.926556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.926556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361822 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.015 local terms energy: -153.427607 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -542.511607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.511607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138355 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.000 local terms energy: -159.096242 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.590 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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -529.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.689429 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -143.838 Base-Backbone interact. energy: 0.407 local terms energy: -138.837830 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -517.634107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.634107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924572 (E_RNA) where: Base-Base interactions energy: -389.328 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.157 local terms energy: -128.439884 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -44.802 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -594.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859814 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.000 local terms energy: -170.895008 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -579.795299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178766 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.000 local terms energy: -165.126806 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -567.546290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.177860 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.418 local terms energy: -164.248735 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.120 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -567.490364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746660 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.041 local terms energy: -156.374201 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.809 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -558.207699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418994 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.012 local terms energy: -160.000338 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -554.051608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.524917 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -153.502 Base-Backbone interact. energy: 1.345 local terms energy: -153.135935 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -539.996002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.996002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438259 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.006 local terms energy: -145.425503 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -544.801747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.801747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049272 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.003 local terms energy: -136.264200 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -532.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272731 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.001 local terms energy: -146.890983 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -45.581 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -524.193678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.193678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852273 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.003 local terms energy: -145.820493 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -593.851846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287548 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.000 local terms energy: -170.944043 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -581.184996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.400752 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.162 local terms energy: -165.736487 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -566.804651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982815 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.004 local terms energy: -160.204669 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.352 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: 360 Temperature: 1.050000 Total energy: -572.183660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200202 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.044 local terms energy: -154.363027 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -550.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335335 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.996254 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -548.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927192 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.043 local terms energy: -149.948414 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -545.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540338 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.044 local terms energy: -148.177549 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -543.415819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.070061 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.644766 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -529.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620052 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.126 local terms energy: -151.134574 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -519.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.228774 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.001 local terms energy: -141.634808 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.259544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.259544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357429 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.014 local terms energy: -169.223019 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -576.000418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282506 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.002 local terms energy: -160.566239 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -580.032646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305975 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.042 local terms energy: -163.469906 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -563.263227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557574 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.009 local terms energy: -146.099509 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.710 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -556.755814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.755814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.023445 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -153.499 Base-Backbone interact. energy: 1.206 local terms energy: -152.243976 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -557.695631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.982496 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.354870 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.822 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -542.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999483 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.005 local terms energy: -147.656461 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.855 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -536.070718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625726 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.027 local terms energy: -149.093292 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.361 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -530.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729306 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.001 local terms energy: -150.460517 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -519.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.205289 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.002 local terms energy: -138.587142 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.084 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -582.807398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311747 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.003 local terms energy: -160.377214 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.823 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -579.255064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459002 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.000 local terms energy: -170.287531 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.861 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -564.214530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340688 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.000 local terms energy: -150.893839 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -559.608301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113031 (E_RNA) where: Base-Base interactions energy: -400.023 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.009 local terms energy: -160.081047 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -558.246091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934097 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.001 local terms energy: -153.142534 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -544.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789780 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.158 local terms energy: -149.713659 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -536.717896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.717896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298397 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.012 local terms energy: -151.417873 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 1.581 (S_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: 362 Temperature: 1.250000 Total energy: -528.904400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.226809 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.022 local terms energy: -143.213063 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -551.851096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375235 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.001 local terms energy: -141.412591 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -532.580930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.580930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926648 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.003 local terms energy: -132.532987 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -587.779511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316481 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.010 local terms energy: -167.687409 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.945 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -580.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741708 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.002 local terms energy: -162.655995 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -50.876 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: 363 Temperature: 1.000000 Total energy: -560.100500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419618 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.099 local terms energy: -153.707584 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -565.661604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031247 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.706416 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -556.291622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077796 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.005 local terms energy: -157.017754 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.039572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.039572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476803 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.290 local terms energy: -163.948605 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -541.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.608972 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.148 local terms energy: -140.292219 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -535.024151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.333927 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.001 local terms energy: -138.607589 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -525.568356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.288624 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.001 local terms energy: -130.717705 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -519.506060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.506060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.118668 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -143.696 Base-Backbone interact. energy: -0.013 local terms energy: -134.279258 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -587.890608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281909 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.001 local terms energy: -169.390867 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.478 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.353222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736069 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.003 local terms energy: -169.080641 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -576.626022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197034 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.903582 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -571.777178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216486 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.014 local terms energy: -162.529809 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -555.568281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044859 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.009 local terms energy: -153.539195 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -552.501627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827717 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.041 local terms energy: -149.619894 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -544.530088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815212 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.478 local terms energy: -141.740086 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -531.397485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.397485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690124 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.007 local terms energy: -144.230058 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -526.985802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495055 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.002 local terms energy: -131.786144 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -496.494296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722502 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.218 local terms energy: -118.378182 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -592.627174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889523 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.082 local terms energy: -176.608267 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -576.542396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094663 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.002 local terms energy: -163.285906 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.774 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -570.853280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639434 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.000 local terms energy: -164.762170 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -567.455799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603692 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.000 local terms energy: -147.716074 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -566.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839621 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.003 local terms energy: -155.516981 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -557.452221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593152 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.001 local terms energy: -143.902380 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -543.205114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962972 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.001 local terms energy: -148.432856 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -536.460092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730934 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.007 local terms energy: -139.479722 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -534.424445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.874164 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.171 local terms energy: -133.230173 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -515.779245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.779245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472801 (E_RNA) where: Base-Base interactions energy: -377.145 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.268 local terms energy: -139.595674 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.365 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -586.909251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042964 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.000 local terms energy: -162.768380 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -581.310902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573949 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.005 local terms energy: -165.725564 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -576.729643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809941 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.136 local terms energy: -162.118647 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -554.559652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.559652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649842 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.002 local terms energy: -151.215038 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -560.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.904001 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -152.276 Base-Backbone interact. energy: 0.167 local terms energy: -158.247346 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -553.400331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757632 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.002 local terms energy: -153.226226 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -538.783985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.307851 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.000 local terms energy: -138.294457 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -529.576188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971947 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.001 local terms energy: -140.545322 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -523.210822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339706 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.009 local terms energy: -122.599275 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -526.463689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868989 (E_RNA) where: Base-Base interactions energy: -383.871 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.003 local terms energy: -142.994749 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -587.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274326 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.003 local terms energy: -165.500782 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -585.317938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528129 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.002 local terms energy: -162.903188 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -567.838841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243869 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.002 local terms energy: -161.716683 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.013 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -557.780811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040113 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.196140 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -560.950846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279464 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.005 local terms energy: -152.216239 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -52.971 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -545.396461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651391 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.010 local terms energy: -148.747417 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -542.203149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.724277 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.010 local terms energy: -150.047945 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -526.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619655 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.009 local terms energy: -142.940411 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -517.206350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.206350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.644326 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.002 local terms energy: -132.765242 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -49.241 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -513.083325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.083325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.537831 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -141.229 Base-Backbone interact. energy: 0.119 local terms energy: -132.091139 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -585.581669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720976 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.002 local terms energy: -166.563559 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -574.208597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.208597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639383 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.015 local terms energy: -155.246097 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.845 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -577.541014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915140 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.004 local terms energy: -158.041837 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -561.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655448 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.012 local terms energy: -152.657305 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -560.250916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421008 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.001 local terms energy: -148.318668 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -540.500416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956102 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -155.551 Base-Backbone interact. energy: 1.262 local terms energy: -145.145375 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -528.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992386 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.003 local terms energy: -134.596492 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -541.900248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329683 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.002 local terms energy: -152.715518 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -508.621660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.865630 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.220 local terms energy: -131.782731 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -513.175979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853863 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.239 local terms energy: -127.316237 where: bonds (distance) C4'-P energy: -7.521 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -585.113784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473553 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.333 local terms energy: -168.073414 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -573.028490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210268 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.041 local terms energy: -150.414200 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.537 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -566.417283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828112 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.004 local terms energy: -161.009703 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.489 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -566.670789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879065 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.001 local terms energy: -157.023139 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -564.449986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656620 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.004 local terms energy: -153.845990 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -539.027626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.027626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.398281 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.048 local terms energy: -141.007241 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.481 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -526.934943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.447406 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.293 local terms energy: -137.967296 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -44.608 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -539.154363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.154363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360293 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.003 local terms energy: -136.818817 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -524.922772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036348 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.003 local terms energy: -146.537902 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -521.365398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.326620 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.012 local terms energy: -137.542905 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -581.146651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458025 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.000 local terms energy: -157.961326 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -575.570369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776171 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -156.517057 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -584.171524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272108 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.001 local terms energy: -167.407683 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -566.744772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192719 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.576 local terms energy: -162.244386 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -551.982173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515680 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.004 local terms energy: -151.242611 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -556.339744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743639 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.012 local terms energy: -150.375761 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.479 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.579079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181241 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.544 local terms energy: -158.677272 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -531.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.322366 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.003 local terms energy: -136.028938 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.576 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -533.256616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.459993 (E_RNA) where: Base-Base interactions energy: -386.303 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.003 local terms energy: -147.575451 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -523.954858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.954858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915348 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.004 local terms energy: -145.690658 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -589.665064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922080 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.165 local terms energy: -160.911194 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -581.821008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051685 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.004 local terms energy: -161.990898 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -566.246392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775159 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.003 local terms energy: -165.533760 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -568.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759864 (E_RNA) where: Base-Base interactions energy: -409.898 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.011 local terms energy: -160.088314 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -557.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029626 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.001 local terms energy: -148.962815 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.531 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -556.331536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107006 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.003 local terms energy: -154.534467 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -542.626562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.626562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085698 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.000 local terms energy: -153.735065 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -534.966541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.966541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339747 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.002 local terms energy: -137.412832 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -532.702961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.702961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834743 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.001 local terms energy: -136.959248 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -523.524819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.524819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934195 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.003 local terms energy: -139.778935 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -591.546659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010831 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.042 local terms energy: -166.743712 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -52.884 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: 372 Temperature: 0.950000 Total energy: -574.851581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039346 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.003 local terms energy: -164.227431 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -571.657151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.657151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026929 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.008 local terms energy: -159.556886 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.370 (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: 372 Temperature: 1.050000 Total energy: -560.959105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439490 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.008 local terms energy: -155.421960 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -558.385213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.620965 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.013 local terms energy: -150.196335 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -556.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.167688 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.001 local terms energy: -155.425501 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -544.600874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.600874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884071 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.002 local terms energy: -150.059821 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -530.236870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.715143 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.007 local terms energy: -145.889732 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.000 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -522.585680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888673 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.001 local terms energy: -145.415650 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -527.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.446408 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.002 local terms energy: -141.210313 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -591.720857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421706 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.001 local terms energy: -172.204343 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.856 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -572.582320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.909029 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.122 local terms energy: -159.104740 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -577.258855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542802 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.001 local terms energy: -155.522193 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -564.562800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052217 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.064429 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.163 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -554.642898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.642898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817906 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.043 local terms energy: -157.179706 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -553.483386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744485 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.002 local terms energy: -147.149939 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -539.037551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.037551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256136 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.003 local terms energy: -136.720236 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -535.055169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826632 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.002 local terms energy: -143.961822 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -536.504832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740846 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.001 local terms energy: -134.516416 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.356 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -517.329737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.329737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106367 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.001 local terms energy: -140.883432 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -589.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633917 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -167.927669 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -574.345843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758761 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.239 local terms energy: -161.325836 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -574.756218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.756218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015751 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.008 local terms energy: -155.109374 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -559.009826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126879 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.167 local terms energy: -161.482403 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -556.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.196633 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.001 local terms energy: -154.884846 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.866 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -560.044850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222572 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.002 local terms energy: -157.258462 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -550.918947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.918947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146688 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.124 local terms energy: -153.200855 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -525.106122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394928 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.001 local terms energy: -138.188512 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -515.134660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872415 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.040 local terms energy: -131.625013 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -511.760101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.760101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.083833 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.032 local terms energy: -134.508213 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -590.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821927 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.001 local terms energy: -166.601122 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -577.369147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935148 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.004 local terms energy: -162.890148 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -559.570500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820909 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.001 local terms energy: -153.368041 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -556.043584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572197 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.156 local terms energy: -148.168907 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -546.022114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500974 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.002 local terms energy: -139.353781 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -562.826437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956111 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.000 local terms energy: -155.681270 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.772 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -533.115029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.115029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.737605 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.018 local terms energy: -150.723636 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.720 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -527.798009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.798009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.666230 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.039 local terms energy: -139.357966 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -524.338221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.338221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.494284 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.001 local terms energy: -137.833009 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.736 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -526.801158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.476480 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.409 local terms energy: -143.291759 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -587.216056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528455 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.041 local terms energy: -161.550219 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -572.321006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817704 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.092 local terms energy: -154.190021 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -569.778699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121086 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.002 local terms energy: -154.315127 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -564.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.257833 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.003 local terms energy: -155.265008 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.232 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -568.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874694 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.283 local terms energy: -156.936874 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -546.816582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057606 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.002 local terms energy: -142.056976 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -530.920744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.488693 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.018 local terms energy: -156.852719 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -534.635388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.635388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123848 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.673 local terms energy: -146.492139 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -526.585330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.462080 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.004 local terms energy: -139.816543 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -512.321714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.321714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.011446 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -143.232 Base-Backbone interact. energy: 2.721 local terms energy: -130.208318 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -590.921275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188298 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -169.106651 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -570.609363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016769 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.016 local terms energy: -163.537430 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -569.707433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235358 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.002 local terms energy: -163.426094 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -566.340481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697511 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.001 local terms energy: -150.936670 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -563.809287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981007 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.156 local terms energy: -161.017517 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.861 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -559.158778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.335057 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.001 local terms energy: -153.510636 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -535.247707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.247707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.607319 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.002 local terms energy: -136.824984 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -547.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430215 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.003 local terms energy: -148.352901 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.801 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -535.060111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536498 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.009 local terms energy: -151.559033 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -525.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357213 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.162 local terms energy: -138.179059 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -587.214871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941704 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.004 local terms energy: -172.094329 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.255 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -577.282136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646427 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.044 local terms energy: -167.265199 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -578.797765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257752 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.020 local terms energy: -169.283553 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -559.314241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748161 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.281 local terms energy: -152.053138 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -563.043128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408896 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.042 local terms energy: -158.925929 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -559.182285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847825 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.003 local terms energy: -154.217361 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.505 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: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -543.453144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347550 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.003 local terms energy: -142.401953 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -47.019 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -534.793037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.793037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330000 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.044 local terms energy: -144.049309 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -525.366899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519813 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.001 local terms energy: -140.086424 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -523.050442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491018 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.016 local terms energy: -134.249927 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -47.851 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -590.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023694 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.000 local terms energy: -168.871946 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.839 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -580.781098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930253 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.784000 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -564.830475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457478 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -158.365 Base-Backbone interact. energy: 0.723 local terms energy: -157.571457 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -556.756326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506752 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.241 local terms energy: -157.593478 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -563.120257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.120257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.633936 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.207 local terms energy: -159.997763 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -546.033600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391533 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.009 local terms energy: -145.752605 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -547.265147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.265147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232011 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.141 local terms energy: -148.095993 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -524.635455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119893 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.102 local terms energy: -140.988284 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -535.045408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.326069 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -148.534 Base-Backbone interact. energy: 1.168 local terms energy: -148.979716 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -514.558194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.303930 (E_RNA) where: Base-Base interactions energy: -377.231 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.002 local terms energy: -138.070556 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -588.595761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677922 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.001 local terms energy: -166.785026 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.815 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -585.581672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669655 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -165.904217 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -565.628676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413213 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.042 local terms energy: -155.464197 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.042 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -566.372298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756141 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.002 local terms energy: -154.608506 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -559.004396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645102 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.002 local terms energy: -151.929058 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -530.174925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.515299 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.003 local terms energy: -135.345936 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -47.102 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -536.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314999 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.001 local terms energy: -143.289689 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -518.688527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.172230 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.538 local terms energy: -136.158717 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -532.128011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.726343 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.123 local terms energy: -135.060840 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -516.511398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.511398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107173 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.631 local terms energy: -140.186834 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -581.677293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976582 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.003 local terms energy: -165.185413 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.273 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -580.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850236 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.165 local terms energy: -162.855066 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -573.294993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661181 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -159.769355 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -552.299409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678501 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.007 local terms energy: -153.221047 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -559.880592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.109544 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.158 local terms energy: -148.523804 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -536.517333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.517333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067501 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.002 local terms energy: -146.291079 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -47.433 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -518.881636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515488 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.002 local terms energy: -138.333426 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -549.030536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003539 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.011 local terms energy: -154.464765 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -527.033994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.516258 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.050 local terms energy: -141.866880 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -518.315240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.315240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.544786 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.176 local terms energy: -139.708519 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -49.474 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -585.553995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652208 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.009 local terms energy: -157.125936 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -573.962019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006775 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.047 local terms energy: -163.458036 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -560.633903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925108 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.004 local terms energy: -153.591344 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -567.195107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948817 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.156 local terms energy: -155.220602 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -557.789775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121822 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.010 local terms energy: -148.452822 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -537.786924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.786924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.271621 (E_RNA) where: Base-Base interactions energy: -390.720 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.006 local terms energy: -147.545463 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.727 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -529.893016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392665 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.737 local terms energy: -139.636595 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -48.662 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -543.426660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024273 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.000 local terms energy: -152.785568 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -538.070789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651253 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.000 local terms energy: -137.682384 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -508.392103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.392103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595599 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.006 local terms energy: -123.599949 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -50.269 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -587.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838463 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.011 local terms energy: -173.434130 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -578.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216432 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.044 local terms energy: -163.249312 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -53.125 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: 383 Temperature: 1.000000 Total energy: -569.301958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576561 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -159.567296 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -574.022379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228409 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.068 local terms energy: -165.185234 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -557.235111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.235111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580428 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.002 local terms energy: -150.865522 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -542.847622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315761 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.412 local terms energy: -149.786356 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -538.206698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.206698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.512780 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.577 local terms energy: -133.881140 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -543.512277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.512277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515029 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.002 local terms energy: -152.798222 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -527.535966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493281 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.016 local terms energy: -142.952231 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -49.355 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -525.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469189 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.289 local terms energy: -139.300729 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -589.291855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739340 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.179 local terms energy: -164.894367 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.332 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -580.948206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382752 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.238 local terms energy: -169.069121 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -573.506959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732719 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -158.115 Base-Backbone interact. energy: 0.706 local terms energy: -166.523999 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.891 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: 384 Temperature: 1.050000 Total energy: -561.025407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282631 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.001 local terms energy: -163.074473 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -563.338944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487270 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.124 local terms energy: -157.009531 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -543.894333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271967 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.001 local terms energy: -142.442687 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -549.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045970 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.008 local terms energy: -147.248969 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -536.807692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123648 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.240 local terms energy: -141.026353 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -542.194020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.194020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453715 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.003 local terms energy: -136.482413 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -523.039627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.039627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.677365 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.001 local terms energy: -136.170698 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.725983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966364 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.001 local terms energy: -168.403520 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -47.513 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -580.138369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900729 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -165.861 Base-Backbone interact. energy: 0.908 local terms energy: -161.154776 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -576.220490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525145 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.003 local terms energy: -162.147462 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.055 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -575.321891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440739 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.000 local terms energy: -154.558824 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -556.455656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047298 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.840002 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -549.189561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622147 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.242 local terms energy: -147.118480 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.297 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -542.232004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.232004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932113 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.004 local terms energy: -153.711737 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -546.211279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463171 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -130.885624 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -537.010248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.739997 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.023 local terms energy: -139.986883 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -507.744959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.137383 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.280 local terms energy: -124.429843 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -43.335 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -589.493131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888276 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -161.626 Base-Backbone interact. energy: 0.764 local terms energy: -166.365986 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -580.743983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978736 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.022 local terms energy: -162.347439 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -574.982806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518244 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.001 local terms energy: -166.001514 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -566.546882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949219 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.003 local terms energy: -161.289018 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -562.177170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.330470 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.000 local terms energy: -154.915176 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -546.071874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.071874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.613340 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.003 local terms energy: -144.795882 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -544.522214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805909 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.004 local terms energy: -146.586770 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -540.266124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779011 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -151.915 Base-Backbone interact. energy: 0.644 local terms energy: -138.852754 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -527.609045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.609045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671774 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.001 local terms energy: -145.665566 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -516.144406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.500983 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -141.445 Base-Backbone interact. energy: 0.099 local terms energy: -130.045428 where: bonds (distance) C4'-P energy: -5.706 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.061 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -587.103633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690905 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -166.553 Base-Backbone interact. energy: 0.448 local terms energy: -166.150027 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.839 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: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -575.693556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986476 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.002 local terms energy: -165.346085 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -578.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335524 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.532190 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -555.816199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098453 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.621 local terms energy: -144.428668 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -557.402274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.402274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488954 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.002 local terms energy: -150.130233 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -556.869289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339950 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.004 local terms energy: -148.811289 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -538.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491597 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.001 local terms energy: -146.873147 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -49.215 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -528.716882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.716882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475079 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.002 local terms energy: -143.351891 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -522.626853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.626853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.828785 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.009 local terms energy: -136.915495 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -512.058137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709158 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.017 local terms energy: -134.264875 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -578.121053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202018 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.610 local terms energy: -152.379262 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.465 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -569.949501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.056611 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.001 local terms energy: -153.385939 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -49.371 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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -574.133452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508439 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.000 local terms energy: -158.842176 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -561.892754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836614 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.007 local terms energy: -157.219349 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -566.551233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894212 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.000 local terms energy: -154.342299 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -542.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355755 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.132 local terms energy: -140.920860 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -547.843136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.843136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762910 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.010 local terms energy: -152.850284 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -531.827152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515551 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.042 local terms energy: -151.806578 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.755 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -519.092431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.339380 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.280 local terms energy: -136.104949 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -506.659654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.659654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100779 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.007 local terms energy: -128.374816 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -46.104 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -585.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133097 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.041 local terms energy: -171.028103 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -576.917599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509396 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -161.329 Base-Backbone interact. energy: 3.092 local terms energy: -160.225055 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -568.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086306 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.044 local terms energy: -163.841505 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.659 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -557.548616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769503 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.005 local terms energy: -152.242303 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -563.843252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443534 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.003 local terms energy: -162.665412 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -549.438893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847341 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.001 local terms energy: -155.303453 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -547.318527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957376 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.240 local terms energy: -151.190751 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -529.873604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.591748 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.258 local terms energy: -146.654649 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -537.392005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800086 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.580 local terms energy: -146.383029 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -526.262710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.679718 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.280 local terms energy: -138.355349 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -45.707 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -587.558617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604509 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -164.554017 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -570.213553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911432 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.005 local terms energy: -156.735810 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.816 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -570.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534330 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.001 local terms energy: -158.857220 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -554.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663231 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.015 local terms energy: -145.395382 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -550.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.922808 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.214 local terms energy: -146.902194 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -555.700849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577387 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.001 local terms energy: -154.096613 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.451 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -549.976252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275039 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.001 local terms energy: -151.482768 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -532.331793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562763 (E_RNA) where: Base-Base interactions energy: -398.125 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.003 local terms energy: -134.433959 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -47.371 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -516.930813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.370840 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.012 local terms energy: -130.445403 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.344 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: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -525.186296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911296 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.517 local terms energy: -141.544687 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.757 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: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -587.801473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887039 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.124 local terms energy: -166.636305 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.989 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: 391 Temperature: 0.950000 Total energy: -583.491432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602059 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.238 local terms energy: -168.077537 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -579.225124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460908 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.002 local terms energy: -158.179359 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.387 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -567.598902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.181706 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.007 local terms energy: -154.351922 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -550.938493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362661 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.014 local terms energy: -156.179754 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.573 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.350013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760932 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.084 local terms energy: -152.765760 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -529.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919736 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.002 local terms energy: -133.816191 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.143 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -520.505870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.767897 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.043 local terms energy: -142.020541 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -521.654778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.654778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251750 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.008 local terms energy: -132.113099 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -530.655757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.655757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030304 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.001 local terms energy: -127.432764 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -587.065829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.065829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357329 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.001 local terms energy: -168.100352 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -577.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927530 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.002 local terms energy: -162.749915 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -574.625443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190652 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.506159 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -561.501645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138040 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.003 local terms energy: -162.014399 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -556.086015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767872 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.646 local terms energy: -160.801375 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -552.382288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832682 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.047 local terms energy: -146.905758 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.811 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -530.341691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.603866 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.002 local terms energy: -137.697295 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -513.221413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330326 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.042 local terms energy: -126.393139 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -536.626915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.626915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613405 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.002 local terms energy: -142.429979 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -523.494014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360186 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.015 local terms energy: -134.686139 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -585.665399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897994 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.001 local terms energy: -168.710924 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -589.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775266 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -169.172232 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -571.398867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042457 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.025 local terms energy: -158.703237 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -561.695320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608846 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.804 local terms energy: -152.225737 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -561.158759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807964 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.011 local terms energy: -155.929525 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -51.059 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -527.680103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.068929 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.017 local terms energy: -136.806551 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -553.757545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.757545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134191 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.002 local terms energy: -161.874236 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -525.516925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.025830 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.033 local terms energy: -142.913462 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -44.367 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -529.505944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.505944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909645 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.001 local terms energy: -141.379667 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -42.231 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -547.157882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394824 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.006 local terms energy: -155.924933 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -592.041281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435826 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.000 local terms energy: -165.375070 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -579.895953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179176 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.002 local terms energy: -164.262692 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -569.424811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868967 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.291 local terms energy: -165.379082 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -561.187633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.187633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758808 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.029 local terms energy: -156.456597 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -552.051551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366632 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.013 local terms energy: -149.207916 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -550.128017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193637 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.001 local terms energy: -145.773642 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -547.385437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780401 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.009 local terms energy: -150.413317 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -534.358017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.358017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.764892 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -143.892 Base-Backbone interact. energy: 0.008 local terms energy: -144.758960 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -541.834380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266631 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.001 local terms energy: -149.527412 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.467 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -517.270243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.016385 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.002 local terms energy: -131.263782 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -584.881784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061061 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.239 local terms energy: -166.771425 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -583.242290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489235 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.000 local terms energy: -167.388594 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -571.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340209 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.024 local terms energy: -162.581533 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -556.775460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234123 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.162 local terms energy: -147.064017 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -554.645604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.645604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.781044 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.015 local terms energy: -151.633099 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -549.694804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.694804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988973 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.457 local terms energy: -150.470540 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -536.077120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480575 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.004 local terms energy: -146.355160 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -533.513990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.513990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.994115 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.001 local terms energy: -140.981017 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -542.498572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362323 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.001 local terms energy: -148.740528 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -501.846234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.846234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.057862 (E_RNA) where: Base-Base interactions energy: -363.345 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.292 local terms energy: -139.421181 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -45.809 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -575.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203501 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.128 local terms energy: -166.631191 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.406 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -576.943875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074436 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.239 local terms energy: -162.544343 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -567.022007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218673 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.007 local terms energy: -156.383629 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.701 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -549.020307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494727 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.044 local terms energy: -150.928395 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -558.960997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536256 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.227663 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -550.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336155 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.008 local terms energy: -152.786878 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -544.625565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.625565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.041597 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.003 local terms energy: -153.936599 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.717 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -536.484814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.866770 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.219 local terms energy: -136.602799 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -531.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308024 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.002 local terms energy: -140.696836 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -511.925506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.925506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182396 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.001 local terms energy: -123.926850 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -580.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787495 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.006 local terms energy: -161.265256 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.055 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.103585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.540524 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.279 local terms energy: -160.401316 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.260 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.383914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.861970 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.294 local terms energy: -165.534909 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -48.467 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -574.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826310 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.002 local terms energy: -161.572749 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -547.062633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306956 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.003 local terms energy: -144.724528 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -547.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710722 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.003 local terms energy: -154.922191 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -547.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.296377 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.001 local terms energy: -152.903117 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -526.264411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539272 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.045 local terms energy: -134.811630 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -539.434112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399710 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.176 local terms energy: -152.198083 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -500.464833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934392 (E_RNA) where: Base-Base interactions energy: -371.204 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.001 local terms energy: -130.125070 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -581.452320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641790 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.221280 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.672 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -575.052112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401194 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.002 local terms energy: -164.455449 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.265 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -579.413442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827283 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.005 local terms energy: -164.115895 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -572.833416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955726 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.164 local terms energy: -157.939649 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.671 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -548.795549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189781 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.008 local terms energy: -149.522904 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -549.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986541 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -152.972 Base-Backbone interact. energy: 0.529 local terms energy: -152.010304 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.676 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -551.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973149 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.015 local terms energy: -143.355095 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -528.586881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085057 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.643 local terms energy: -143.069641 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -531.248984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638937 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.003 local terms energy: -140.392877 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -518.939885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923188 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.045 local terms energy: -134.615681 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -588.492552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.113991 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -161.190960 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -573.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298632 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.001 local terms energy: -156.647068 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -574.833147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.833147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506976 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.001 local terms energy: -168.648985 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -558.040241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482103 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.057 local terms energy: -163.919433 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -553.388119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653730 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.167430 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.161 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -549.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566078 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.001 local terms energy: -150.017499 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -529.074032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880662 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.002 local terms energy: -147.344573 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 1.807 (S_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: 399 Temperature: 1.250000 Total energy: -532.767191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.269169 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -141.691 Base-Backbone interact. energy: 0.114 local terms energy: -148.595789 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -521.599447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845896 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.049 local terms energy: -138.179880 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -49.222 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -512.310517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.845743 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.000 local terms energy: -142.649682 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -47.653 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -577.908154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064025 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.001 local terms energy: -159.129793 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -569.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577622 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.240 local terms energy: -163.125770 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -571.118881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298098 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.007 local terms energy: -158.143215 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -569.116290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520423 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.011797 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -555.911833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.114706 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.003 local terms energy: -150.123040 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -554.149569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.149569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439585 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.003 local terms energy: -149.202587 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.622 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: 400 Temperature: 1.200000 Total energy: -553.410066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.410066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099847 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.010 local terms energy: -144.412418 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -551.222308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785460 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.002 local terms energy: -148.599699 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -49.097 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -517.943508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540968 (E_RNA) where: Base-Base interactions energy: -377.160 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.001 local terms energy: -141.380450 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -517.720071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.720071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.373024 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.579 local terms energy: -137.773441 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -586.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775925 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.280 local terms energy: -165.450369 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -575.428419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955717 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.001 local terms energy: -161.530899 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -563.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854590 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.699337 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -558.812925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644853 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -146.891641 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -558.803757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.518165 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.043 local terms energy: -156.358716 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -46.508 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -543.789331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585645 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.240 local terms energy: -135.982092 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -546.124440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351807 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.043 local terms energy: -157.376380 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -541.208296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.475019 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.150 local terms energy: -142.646740 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -505.001156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.001156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836041 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.048 local terms energy: -134.116686 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -509.975633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655648 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.280 local terms energy: -132.784951 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -583.864225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492497 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -162.837746 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -573.277371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434017 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.004 local terms energy: -162.326440 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.920 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: 402 Temperature: 1.000000 Total energy: -568.932980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.932980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998720 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.003 local terms energy: -151.133094 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -559.653875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238989 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.001 local terms energy: -154.728417 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.562 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -560.465707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998248 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.901236 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -564.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594235 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.001 local terms energy: -155.689754 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -546.863706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.275592 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -155.763 Base-Backbone interact. energy: 1.074 local terms energy: -153.515808 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -543.152921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313262 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.212 local terms energy: -146.801024 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -47.476 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -521.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872333 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.045 local terms energy: -138.572745 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -524.381678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862810 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.001 local terms energy: -143.582719 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -581.138964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500577 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.314 local terms energy: -159.160340 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -583.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236787 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.216 local terms energy: -158.240786 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -576.756154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934915 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.002 local terms energy: -155.838248 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -571.107389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700332 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.000 local terms energy: -168.700503 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -551.781321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.356976 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -151.656 Base-Backbone interact. energy: 0.363 local terms energy: -153.298980 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -549.042741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.243285 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.001 local terms energy: -147.830575 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.357 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -549.507308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721519 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.042 local terms energy: -151.850646 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -525.590201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021798 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.003 local terms energy: -138.486252 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -522.387772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.387772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124403 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.079 local terms energy: -140.070950 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -518.232935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569201 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.002 local terms energy: -126.015748 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -590.327066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556085 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.004 local terms energy: -165.855878 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -51.860 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -585.848090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097376 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.000 local terms energy: -163.258605 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -576.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.988758 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.238 local terms energy: -165.243900 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.247 (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: 404 Temperature: 1.050000 Total energy: -561.004049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.435777 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.008 local terms energy: -153.579253 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.943 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -559.091512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411265 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.001 local terms energy: -153.867585 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -547.391348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.840122 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.004 local terms energy: -146.468786 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -528.057216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.057216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792612 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.008 local terms energy: -147.930437 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -541.881853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187812 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.001 local terms energy: -146.230027 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -517.675841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.675841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480012 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.043 local terms energy: -137.728741 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -47.629 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -510.427330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053789 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.294 local terms energy: -142.213553 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -586.101419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.349332 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.008 local terms energy: -162.661017 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -582.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855045 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.001 local terms energy: -162.311759 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -567.607183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167456 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.170 local terms energy: -159.971649 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -560.873299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.873299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402008 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.048 local terms energy: -151.010860 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -559.277069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823840 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.012 local terms energy: -150.099787 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -549.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401647 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.173 local terms energy: -150.000296 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -536.867984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.867984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.303457 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.030 local terms energy: -142.958432 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -534.009042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.449903 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.290 local terms energy: -152.078204 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -526.173031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.173031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.932483 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.005 local terms energy: -149.896937 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -512.743071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.743071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.351120 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.291 local terms energy: -136.229785 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -587.309660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459024 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.002 local terms energy: -168.607384 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -52.451 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -576.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204784 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.003 local terms energy: -159.888211 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -51.032 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -565.347712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676553 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.637 local terms energy: -146.431222 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -563.245075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.916764 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.007 local terms energy: -151.867772 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -561.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446698 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.018 local terms energy: -153.927842 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -555.937459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415653 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.004 local terms energy: -156.969878 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -537.868492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.499197 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.070 local terms energy: -146.638922 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -531.414602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.805263 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.036 local terms energy: -146.944169 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -521.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420496 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.049 local terms energy: -123.136879 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -512.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.367934 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.002 local terms energy: -126.789823 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -584.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620816 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.002 local terms energy: -163.512310 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -582.460227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051377 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.001 local terms energy: -165.287825 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -568.672299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756085 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.021 local terms energy: -152.222713 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -556.845650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696469 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.008 local terms energy: -148.938385 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -556.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088179 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.006 local terms energy: -152.379851 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -554.299248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656748 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.002 local terms energy: -151.565629 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.999 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -534.453723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.722060 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.002 local terms energy: -146.547989 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -535.527210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007888 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -150.559 Base-Backbone interact. energy: 0.925 local terms energy: -140.346138 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -522.067517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.067517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288783 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.003 local terms energy: -125.786665 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -523.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.347862 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.002 local terms energy: -147.460767 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -583.319234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710343 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.041 local terms energy: -166.949078 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -50.272 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -586.161822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487338 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.000 local terms energy: -165.136083 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.605 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -572.213564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588656 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.017 local terms energy: -159.034065 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -559.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072018 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.001 local terms energy: -156.368228 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -568.126328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.490559 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -151.743311 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -51.722 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -550.076729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.076729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377578 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -142.309 Base-Backbone interact. energy: 0.581 local terms energy: -169.403759 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -533.777646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.777646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527879 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.001 local terms energy: -144.371506 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -534.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.268616 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.017 local terms energy: -145.338396 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -516.625896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.053055 (E_RNA) where: Base-Base interactions energy: -387.743 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.015 local terms energy: -129.295127 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -515.974195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703383 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.002 local terms energy: -149.536324 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -580.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029886 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.245 local terms energy: -167.800725 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.362103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693634 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.480610 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -560.330811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.330811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546189 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.861358 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.358 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -557.731539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424769 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.630108 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -553.037023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515756 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.562526 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -549.031942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629328 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.124 local terms energy: -140.851892 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.997677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.566219 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.007 local terms energy: -142.815216 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -529.762452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.762452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.458914 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.002 local terms energy: -133.932651 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -533.943098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553019 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.044 local terms energy: -148.063896 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -505.305241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.305241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220467 (E_RNA) where: Base-Base interactions energy: -369.252 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.045 local terms energy: -139.437979 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -585.703236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706400 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.029 local terms energy: -162.455850 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.998 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -573.841659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969803 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.012 local terms energy: -156.317642 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -570.064864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474561 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.323059 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -562.657504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.960868 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.029420 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -560.222700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568006 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.604 local terms energy: -156.181383 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -53.682 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: 410 Temperature: 1.150000 Total energy: -549.799290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024095 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.002 local terms energy: -154.742510 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -51.113 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.635618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150488 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.589 local terms energy: -157.441329 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -504.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.962685 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.007 local terms energy: -137.038651 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -513.634198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.634198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410047 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.250 local terms energy: -134.446739 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -494.435274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.435274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704130 (E_RNA) where: Base-Base interactions energy: -361.614 where: short stacking energy: -137.535 Base-Backbone interact. energy: 2.133 local terms energy: -136.222995 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -579.588169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747692 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.042 local terms energy: -160.298686 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -574.026439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256842 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.001 local terms energy: -163.163395 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -563.174422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593751 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.006 local terms energy: -156.899271 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -46.697 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -578.343979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718305 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.007 local terms energy: -165.221737 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -548.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127307 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.002 local terms energy: -150.237312 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -557.487014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.806325 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -156.249 Base-Backbone interact. energy: 1.384 local terms energy: -150.112191 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -540.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938242 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.005 local terms energy: -146.142645 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -530.697870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.667921 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.216 local terms energy: -147.926317 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -518.664675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412488 (E_RNA) where: Base-Base interactions energy: -378.163 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.160 local terms energy: -142.334792 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -501.709532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.709532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218617 (E_RNA) where: Base-Base interactions energy: -378.582 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.022 local terms energy: -123.614855 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -584.533054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787298 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.002 local terms energy: -158.980538 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.061 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -572.780001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090456 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.242 local terms energy: -150.828500 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.277 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -574.550381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803112 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.299 local terms energy: -158.270990 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.000 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -563.891755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306702 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.001 local terms energy: -152.354305 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -547.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041326 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.368 local terms energy: -151.421219 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -47.109 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -547.756017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.046912 (E_RNA) where: Base-Base interactions energy: -398.760 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.002 local terms energy: -149.285072 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -556.864717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.414532 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.000 local terms energy: -151.855639 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.550 (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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -530.329658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.608934 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.007 local terms energy: -147.898012 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -523.116656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629892 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.052 local terms energy: -132.443380 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -515.982923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805060 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.032 local terms energy: -133.059948 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -585.378369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.975596 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.002 local terms energy: -169.115695 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -585.475219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599076 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.000 local terms energy: -167.729378 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -571.129404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.129404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404945 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.008 local terms energy: -152.945288 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -563.400764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.400764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665982 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.346 local terms energy: -155.365225 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -551.566787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.566787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944676 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.002 local terms energy: -152.142969 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.447 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -543.699597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089180 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.002 local terms energy: -133.707000 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -545.679037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.323578 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.613 local terms energy: -150.872834 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -515.163518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.163518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507068 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.004 local terms energy: -116.383784 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -527.235599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.235599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580726 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.140 local terms energy: -143.401724 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -46.806 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -520.506378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049395 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.088 local terms energy: -133.328943 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -588.343746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702562 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.012 local terms energy: -160.813129 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.065 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -576.567939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908908 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.805461 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -572.631619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742123 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.012 local terms energy: -155.640552 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -561.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389092 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.001 local terms energy: -160.224879 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -548.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631622 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.005 local terms energy: -149.024269 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -554.917188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.917188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.508673 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.004 local terms energy: -155.108661 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -547.790610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.790610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512931 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.090 local terms energy: -158.170355 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -527.733830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.733830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074925 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.009 local terms energy: -135.588677 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -533.889429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.889429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755625 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.000 local terms energy: -137.068803 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -511.000637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.789328 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.008 local terms energy: -135.748640 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -47.553 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -581.897545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230286 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.002 local terms energy: -170.881262 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -577.245647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577026 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.005 local terms energy: -162.426061 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.034 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -572.038902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401124 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.003 local terms energy: -156.441480 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -564.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147625 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.007 local terms energy: -151.540985 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -558.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568974 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.002 local terms energy: -156.579130 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -551.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.191759 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.003 local terms energy: -148.595347 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -547.069360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.481825 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.008 local terms energy: -139.374496 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -527.280298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.280298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721174 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.003 local terms energy: -136.354702 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -526.993105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208280 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.002 local terms energy: -133.039240 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -49.142 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -529.905112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.905112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.569250 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.002 local terms energy: -141.365809 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -589.566929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851266 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.000 local terms energy: -169.899405 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -583.538644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.002346 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.001 local terms energy: -164.670049 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.409 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -567.815725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111036 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.002 local terms energy: -156.405068 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -568.488107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045433 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.005 local terms energy: -157.361065 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -548.952287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091172 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.002 local terms energy: -150.852895 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -557.697230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.697230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203123 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.009 local terms energy: -158.433891 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.652968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190160 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.002 local terms energy: -147.561934 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -529.931568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.931568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144695 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.005 local terms energy: -133.981187 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -46.762 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -534.905950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.905950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246889 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -145.246 Base-Backbone interact. energy: 0.058 local terms energy: -150.963177 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -46.340 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: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -529.062349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791701 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -150.739 Base-Backbone interact. energy: 1.371 local terms energy: -147.777313 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.467 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -589.779374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153391 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.002 local terms energy: -166.933254 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -580.835043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178634 (E_RNA) where: Base-Base interactions energy: -412.127 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.001 local terms energy: -169.050773 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -572.796635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877937 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.043 local terms energy: -158.527604 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -572.808652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.808652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913209 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.239 local terms energy: -155.652733 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.413 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -552.143745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366950 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.003 local terms energy: -153.646097 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -537.852439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522637 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.001 local terms energy: -148.923529 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -542.271375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955437 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.527 local terms energy: -152.205697 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.709 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -546.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970722 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.082 local terms energy: -146.272806 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -515.929975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.273977 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.006 local terms energy: -124.481835 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -532.920886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.920886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150211 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.284 local terms energy: -146.890203 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.443 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.432259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578002 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.002 local terms energy: -167.636740 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -581.494892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613143 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.225 local terms energy: -158.690202 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -578.144000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356489 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.002 local terms energy: -165.296818 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.866 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: 418 Temperature: 1.050000 Total energy: -559.500324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961541 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.242 local terms energy: -146.617815 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -47.497 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -550.032423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.374874 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.158 local terms energy: -141.291604 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -550.284230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515869 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.002 local terms energy: -148.371297 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.282 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: 418 Temperature: 1.200000 Total energy: -547.250535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529653 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.004 local terms energy: -151.946157 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -529.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459767 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -150.416 Base-Backbone interact. energy: 1.011 local terms energy: -141.292336 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -509.947228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.947228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739529 (E_RNA) where: Base-Base interactions energy: -363.576 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.003 local terms energy: -147.350766 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -516.879242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.879242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.372528 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.007 local terms energy: -149.146764 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -587.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116217 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.123 local terms energy: -166.098325 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -580.277151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427368 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.001 local terms energy: -161.082121 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -561.946167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.946167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205815 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.123 local terms energy: -152.826085 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -558.118329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304975 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.136 local terms energy: -144.458526 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -560.221940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864280 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.002 local terms energy: -157.062432 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -543.583096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066755 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.001 local terms energy: -144.399533 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -545.919657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.183249 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.002 local terms energy: -152.599909 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -520.392672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.392672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655080 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.008 local terms energy: -129.225075 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -526.539826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047224 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.002 local terms energy: -124.383957 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -509.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884517 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.002 local terms energy: -130.711246 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -596.636775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.636775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917799 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.360 local terms energy: -173.916995 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -53.088 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -578.727553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.727553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807057 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.008 local terms energy: -162.155621 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -53.175 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: 420 Temperature: 1.000000 Total energy: -568.679082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013222 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.010 local terms energy: -160.788866 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -545.545761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762113 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.026 local terms energy: -145.493573 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -549.662525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510289 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.259 local terms energy: -151.741115 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -561.571737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910285 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.001 local terms energy: -147.587234 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.971 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -545.130159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765386 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.123 local terms energy: -152.954621 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.606 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -529.653456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.653456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864937 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.003 local terms energy: -141.503629 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -520.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.960820 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.001 local terms energy: -150.165317 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -49.501 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -504.511039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.172641 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -138.136 Base-Backbone interact. energy: 5.849 local terms energy: -142.758167 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -584.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343964 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.002 local terms energy: -167.889715 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -578.426108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784148 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -161.835 Base-Backbone interact. energy: 0.034 local terms energy: -157.268043 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.290 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -570.606690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669154 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.051 local terms energy: -151.989407 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -48.711 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -566.115784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258970 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.018 local terms energy: -149.511091 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -547.595874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.595874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513995 (E_RNA) where: Base-Base interactions energy: -403.140 where: short stacking energy: -158.169 Base-Backbone interact. energy: 0.196 local terms energy: -145.569521 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -552.265556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361082 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.043 local terms energy: -153.975442 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -542.851565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017818 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -146.926 Base-Backbone interact. energy: 0.244 local terms energy: -150.928702 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -517.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.488020 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.004 local terms energy: -123.409871 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -45.011 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -520.111556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.328932 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.001 local terms energy: -127.045139 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -502.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.178118 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.064 local terms energy: -129.157935 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -591.406903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567544 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.014 local terms energy: -166.204085 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.802 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -577.166251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214671 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.001 local terms energy: -169.505451 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -575.761213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959154 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.001 local terms energy: -163.442522 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -565.777593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129935 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.003 local terms energy: -154.205342 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -560.148666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206099 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.123 local terms energy: -153.971138 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -532.963607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097222 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.002 local terms energy: -151.457914 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.914 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.024818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762132 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.001 local terms energy: -142.659069 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -538.694144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.694144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960272 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.005 local terms energy: -144.228458 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -530.489979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960829 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.002 local terms energy: -138.156333 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -504.641855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515495 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -131.225 Base-Backbone interact. energy: 0.440 local terms energy: -137.931090 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -586.654517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947331 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -165.831493 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -572.980529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668809 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.002 local terms energy: -160.688590 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.506 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -572.987726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245739 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.021 local terms energy: -159.277389 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -548.932997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.932997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127709 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.003 local terms energy: -150.111809 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -47.324 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -554.068155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829662 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.622517 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -549.813182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416660 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.523501 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.868 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -543.057572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.057572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.614015 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.427 local terms energy: -146.586969 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -534.506492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204676 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.002 local terms energy: -149.124164 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -519.620171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.620171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853750 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.001 local terms energy: -141.065881 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -508.314677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.314677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.310999 (E_RNA) where: Base-Base interactions energy: -383.429 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.001 local terms energy: -127.234621 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -582.166783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353799 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.000 local terms energy: -156.327625 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.120 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -580.439162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247385 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.002 local terms energy: -155.777643 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.584 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -576.536727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017344 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.002 local terms energy: -156.364178 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -552.464127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702296 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.004 local terms energy: -153.008441 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -556.879236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.879236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223767 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.002 local terms energy: -153.775108 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.139 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: 424 Temperature: 1.150000 Total energy: -552.341874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057035 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.010 local terms energy: -152.195888 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.668 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -531.416990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860159 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -144.232 Base-Backbone interact. energy: 2.795 local terms energy: -140.190187 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -46.413 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.486571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.486571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881439 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.003 local terms energy: -151.203351 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -530.464105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.464105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882461 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.175 local terms energy: -141.569307 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -523.722207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331541 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.008 local terms energy: -132.244857 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.144 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -587.869107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019229 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.001 local terms energy: -166.029394 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -581.535775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802071 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.240 local terms energy: -161.087454 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.375 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -579.888844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033573 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.135 local terms energy: -166.380278 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.375 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -570.757198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149603 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.003 local terms energy: -154.419875 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -552.958328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363737 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.044 local terms energy: -156.152197 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.579 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: 425 Temperature: 1.150000 Total energy: -543.107035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.561078 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -153.156 Base-Backbone interact. energy: 0.333 local terms energy: -144.991316 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.974 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -550.875062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407421 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.002 local terms energy: -145.392046 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -531.187805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632665 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.001 local terms energy: -152.908965 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.445 (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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -527.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086367 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.185 local terms energy: -132.334228 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -514.473643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.929073 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.357 local terms energy: -137.057006 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -585.357576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612944 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.126 local terms energy: -166.452227 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -581.978678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228666 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.017 local terms energy: -161.805033 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.938 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -569.914864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162193 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.042 local terms energy: -157.142786 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -559.121812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.594916 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.022 local terms energy: -163.343729 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -551.611324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316463 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.122 local terms energy: -157.809254 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -545.906378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.906378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122525 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.138 local terms energy: -144.331859 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.400 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: 426 Temperature: 1.200000 Total energy: -549.006765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.204903 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.041 local terms energy: -149.248078 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -522.739857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445067 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.122 local terms energy: -138.109775 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -509.542674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504184 (E_RNA) where: Base-Base interactions energy: -365.989 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.396 local terms energy: -144.118524 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -509.619234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.792071 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -134.009 Base-Backbone interact. energy: -0.004 local terms energy: -132.444457 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -594.977701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334990 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.575 local terms energy: -168.623014 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.168 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -580.654555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952703 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.010 local terms energy: -168.741299 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.487 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -573.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790475 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.169 local terms energy: -163.347421 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -562.490319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767120 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.258415 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.353 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -545.619746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.048099 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.240 local terms energy: -144.982096 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.886 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -537.149793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.158856 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.007 local terms energy: -137.008511 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -539.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279262 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.003 local terms energy: -147.639165 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -529.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684486 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.215 local terms energy: -141.299473 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -519.341741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.628277 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.020 local terms energy: -134.450022 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -500.945515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.495060 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.085 local terms energy: -126.185939 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -592.521377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707971 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.002 local terms energy: -169.568380 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.457 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -575.747685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480135 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.058 local terms energy: -163.329591 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682900 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.297 local terms energy: -157.498772 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.034 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902451 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.041 local terms energy: -160.926976 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -545.977933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554212 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.004 local terms energy: -154.251894 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -547.318996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.984918 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.187 local terms energy: -146.404274 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.608 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -550.135095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.651363 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.041 local terms energy: -143.779431 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.909526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.585872 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.157 local terms energy: -154.387394 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.277 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -518.036988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723322 (E_RNA) where: Base-Base interactions energy: -386.833 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.005 local terms energy: -131.885365 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -502.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923035 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.221 local terms energy: -132.123447 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 2.217 (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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -579.304764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631690 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.014 local terms energy: -164.785612 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -583.733410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013667 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.576 local terms energy: -168.323660 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -575.210359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929581 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.002 local terms energy: -159.876274 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -561.557338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.557338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772213 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.001 local terms energy: -154.734185 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -557.241575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.470871 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.001 local terms energy: -148.087744 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -555.886983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990212 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.019 local terms energy: -147.338786 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -544.164552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193542 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.100 local terms energy: -146.180831 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -529.217202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.217202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.392840 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -146.903 Base-Backbone interact. energy: 1.360 local terms energy: -134.598968 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -521.381585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.381585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823734 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.004 local terms energy: -126.435964 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -516.202513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668733 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.079 local terms energy: -128.988111 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -582.796232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838791 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -161.247534 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.893 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -579.616482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.939345 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.042 local terms energy: -164.600108 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -571.771737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923777 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -152.366165 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -559.129732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.396818 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.056 local terms energy: -153.779539 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.491 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -565.751900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.751900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359504 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.280 local terms energy: -155.719958 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -557.370401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.370401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062538 (E_RNA) where: Base-Base interactions energy: -404.508 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.002 local terms energy: -153.551903 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -541.168564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894761 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.420 local terms energy: -149.242516 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.081 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -526.483060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.483060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967769 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.007 local terms energy: -127.064678 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -525.333035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.547361 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.008 local terms energy: -132.647888 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -508.775684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173648 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.004 local terms energy: -136.149474 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -584.389431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516479 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -166.093828 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -574.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027821 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.001 local terms energy: -159.650151 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.086 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: 431 Temperature: 1.000000 Total energy: -567.988877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.988877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.788913 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.003 local terms energy: -164.172774 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.614 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -565.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733622 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.000 local terms energy: -153.197090 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -556.823426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045085 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.163 local terms energy: -149.688982 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -560.194471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324256 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.257 local terms energy: -155.909934 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.492 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -542.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735248 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.251 local terms energy: -147.667192 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -529.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.769755 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -148.432 Base-Backbone interact. energy: 1.534 local terms energy: -140.576493 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -520.465630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.841879 (E_RNA) where: Base-Base interactions energy: -375.493 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.010 local terms energy: -145.338593 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -508.210862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859623 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.002 local terms energy: -130.236981 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -587.218656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473388 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.258 local terms energy: -164.643873 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.035 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -585.266362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462161 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.014 local terms energy: -170.785772 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -579.868777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098809 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.007 local terms energy: -165.863402 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.671 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -565.010730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632110 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.001 local terms energy: -161.766004 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.373 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -558.490038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834361 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.042 local terms energy: -145.010910 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -565.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558624 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.217 local terms energy: -162.357045 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -52.245 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: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -549.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770012 (E_RNA) where: Base-Base interactions energy: -401.087 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.003 local terms energy: -148.680187 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -515.394988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.741392 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -138.063 Base-Backbone interact. energy: 1.992 local terms energy: -138.742325 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -503.698612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404173 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.525 local terms energy: -131.027832 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -494.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.056796 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.291 local terms energy: -125.716667 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -582.196261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393757 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.924769 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.273 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -581.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573899 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.002 local terms energy: -168.876984 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -581.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351038 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.022 local terms energy: -165.771605 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.919 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -575.661615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116433 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.172 local terms energy: -162.387346 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.870 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -562.297501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483477 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.000 local terms energy: -150.178847 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.279 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -552.171939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320845 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.003 local terms energy: -150.025210 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.481 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -553.263895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787852 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.012 local terms energy: -149.461936 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.362 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -533.385104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993375 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.149 local terms energy: -147.976076 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -505.406489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.406489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.414566 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.104 local terms energy: -135.881449 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -491.544941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370816 (E_RNA) where: Base-Base interactions energy: -365.619 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.005 local terms energy: -126.878016 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -583.285985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.285985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.737440 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -169.114960 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -576.665802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404456 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.014 local terms energy: -158.221097 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -570.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464949 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.009 local terms energy: -154.074437 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -51.130 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -559.457397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212770 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.157 local terms energy: -156.141845 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -567.126830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.587448 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.510713 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -552.226566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493321 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.009 local terms energy: -148.560223 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -534.139472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.139472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.499824 (E_RNA) where: Base-Base interactions energy: -397.125 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.076 local terms energy: -138.677457 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -538.182533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286359 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.282 local terms energy: -143.203816 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -49.061 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -518.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.102403 (E_RNA) where: Base-Base interactions energy: -378.232 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.248 local terms energy: -140.621956 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -500.153766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.153766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567173 (E_RNA) where: Base-Base interactions energy: -371.004 where: short stacking energy: -127.569 Base-Backbone interact. energy: 0.490 local terms energy: -130.053441 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.244 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -579.293488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552876 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.011 local terms energy: -164.566340 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -582.310959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677814 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.001 local terms energy: -161.460995 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -573.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698427 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.010 local terms energy: -156.986324 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -569.474189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744999 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.009 local terms energy: -161.219737 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -553.616708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794442 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.003 local terms energy: -140.510900 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -543.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.095513 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.007 local terms energy: -149.758470 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -550.972300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482356 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.301 local terms energy: -144.338679 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -524.512874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.512874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239149 (E_RNA) where: Base-Base interactions energy: -381.899 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.002 local terms energy: -143.337594 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -515.137068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.631017 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.002 local terms energy: -141.034910 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -499.360906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.810090 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.052 local terms energy: -112.546976 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -585.067324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448488 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.002 local terms energy: -165.182027 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -574.864324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128737 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.003 local terms energy: -163.155149 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -575.135984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385766 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.000 local terms energy: -161.312543 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.273 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -568.069115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464763 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.013 local terms energy: -163.810274 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -560.170709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270125 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.192 local terms energy: -152.490237 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -544.144699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.327001 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.003 local terms energy: -143.928509 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -541.709595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055113 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.001 local terms energy: -143.490530 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -540.588249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621656 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.007 local terms energy: -139.780774 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -531.943588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699982 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.002 local terms energy: -144.235445 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -507.442390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.442390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009404 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.186 local terms energy: -134.101375 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -581.591760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941605 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.046 local terms energy: -164.649171 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -581.520382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763442 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.000 local terms energy: -169.695388 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -571.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497309 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.241 local terms energy: -156.277276 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.131 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -571.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312241 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.017 local terms energy: -152.792194 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -561.170357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737865 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.001 local terms energy: -159.694451 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.219796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599925 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.001 local terms energy: -148.762749 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -549.547063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120859 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.175 local terms energy: -152.282606 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -528.180688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889157 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.001 local terms energy: -150.741948 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.419 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -532.848890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.333274 (E_RNA) where: Base-Base interactions energy: -390.698 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.004 local terms energy: -144.416321 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -512.878963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644056 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.003 local terms energy: -130.620327 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -48.877 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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -582.970388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413751 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.001 local terms energy: -173.087971 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.620 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -578.259297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857586 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.006 local terms energy: -159.692620 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -569.129396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311440 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -155.982 Base-Backbone interact. energy: 0.005 local terms energy: -158.779688 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.719 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -572.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983564 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.004 local terms energy: -160.839777 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -567.418034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543617 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.000 local terms energy: -165.672206 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -550.657695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264617 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.123 local terms energy: -156.790037 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -530.744121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.744121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.349656 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -152.340 Base-Backbone interact. energy: 1.778 local terms energy: -131.261860 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -531.106707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.554487 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.009 local terms energy: -140.013184 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -527.508964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.508964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112575 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.002 local terms energy: -147.452848 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -506.969564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.969564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.211351 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.250 local terms energy: -123.968404 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -49.663 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -583.391380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675515 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.001 local terms energy: -162.367225 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -575.553404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733621 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.008 local terms energy: -154.068112 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -567.662428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031387 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.002 local terms energy: -163.514700 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.563 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -579.704453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826730 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.889379 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -563.311003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.683358 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.003 local terms energy: -154.207103 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -542.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528955 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.000 local terms energy: -141.324207 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -538.293412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418750 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.003 local terms energy: -150.923320 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -536.950377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250577 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.007 local terms energy: -139.456990 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -530.940159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134484 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.008 local terms energy: -141.911962 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -510.307281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.307281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.991339 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.080 local terms energy: -130.967904 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -45.167 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -589.131896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344294 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.002 local terms energy: -166.477945 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.428 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -574.459365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667047 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.384 local terms energy: -146.623813 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -569.631028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945623 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.041 local terms energy: -159.575480 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.771 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -572.831109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595920 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.021 local terms energy: -153.345064 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -50.228 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -555.447955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.773492 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.000 local terms energy: -156.970836 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -546.883331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049368 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.001 local terms energy: -138.720023 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -537.761257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154565 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.149 local terms energy: -145.153971 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -526.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.007642 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.232 local terms energy: -146.353330 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -500.878783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.496984 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.005 local terms energy: -141.646429 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -516.130050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.130050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789544 (E_RNA) where: Base-Base interactions energy: -377.096 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.118 local terms energy: -139.576249 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -585.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487512 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.003 local terms energy: -167.613427 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -579.037685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.037685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462678 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.132976 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -574.990571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554068 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.003 local terms energy: -158.186972 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -576.267404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461403 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.167 local terms energy: -158.765895 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -558.909629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.220956 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.001 local terms energy: -154.344878 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -548.537729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940145 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.026 local terms energy: -150.437093 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -546.362562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632511 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.003 local terms energy: -137.867252 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.093 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -527.571148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766445 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.036 local terms energy: -138.002590 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -524.975009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531468 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.018 local terms energy: -144.137669 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -528.616306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080150 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -143.345 Base-Backbone interact. energy: -0.002 local terms energy: -143.470872 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -584.105163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543182 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.413 local terms energy: -157.483178 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.377 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -584.189581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785422 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.001 local terms energy: -165.965138 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -52.756 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: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -576.434359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657252 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.240 local terms energy: -167.399478 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -560.897466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269380 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.003 local terms energy: -149.317584 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -553.447415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.901782 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.007 local terms energy: -138.414024 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -542.929776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.929776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234335 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.139 local terms energy: -147.418652 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -531.686500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324621 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.004 local terms energy: -140.894266 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -534.142512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.574722 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.000 local terms energy: -137.020566 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.361 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -520.303956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.303956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005316 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.077 local terms energy: -144.112088 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -518.448298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.895579 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.654 local terms energy: -133.632973 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -591.017134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109098 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.003 local terms energy: -171.350807 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -590.814528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092168 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.280 local terms energy: -168.184684 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -577.147159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339795 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.003 local terms energy: -152.841410 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -558.360345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004098 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.049 local terms energy: -153.273317 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -571.148034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560335 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.004 local terms energy: -157.335643 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.989 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -546.624304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.247024 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.213 local terms energy: -158.198304 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -533.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.601353 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.012 local terms energy: -140.605249 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -543.766453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444298 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.280 local terms energy: -152.733562 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -528.204931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.646502 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.002 local terms energy: -141.792911 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -522.467199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709934 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.005 local terms energy: -140.943856 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -585.736974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326165 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.856249 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.543 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -573.596783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.867349 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.009 local terms energy: -160.814908 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -575.823225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055948 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.003 local terms energy: -157.834401 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -565.966529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142321 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.002 local terms energy: -148.465392 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -563.094675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369100 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.123 local terms energy: -154.981918 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.246 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -557.808294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.808294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076242 (E_RNA) where: Base-Base interactions energy: -409.574 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.001 local terms energy: -148.500962 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.247 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -536.438162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026535 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.039 local terms energy: -146.526619 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -538.869244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359564 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.094 local terms energy: -140.205435 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -48.255 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -524.721596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.721596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224254 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.047 local terms energy: -143.808682 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -526.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469734 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.009 local terms energy: -141.751264 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -583.525115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695805 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.022 local terms energy: -158.312614 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -584.877301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110746 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.010 local terms energy: -164.166361 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -578.434558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897715 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.892355 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.383 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -560.823452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093655 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.039 local terms energy: -149.777420 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -554.352652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.352652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644487 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.005 local terms energy: -143.163995 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -558.692434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117090 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -151.094 Base-Backbone interact. energy: 0.082 local terms energy: -160.496224 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -543.883249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158044 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.044 local terms energy: -133.992021 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -520.323850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678427 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.010 local terms energy: -126.354333 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -521.720209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274667 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.180 local terms energy: -133.501351 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -514.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227927 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.010 local terms energy: -137.863032 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -587.704345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250524 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.002 local terms energy: -167.837345 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -583.324718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728201 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.022 local terms energy: -167.130575 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -572.404034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741360 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.000 local terms energy: -155.709909 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -561.677995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818748 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.001 local terms energy: -151.762651 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -557.507851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437045 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.001 local terms energy: -152.176766 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -546.614493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270782 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.001 local terms energy: -148.281850 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -547.313704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567400 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.005 local terms energy: -155.057343 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -546.030794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681241 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.016 local terms energy: -151.330858 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -536.742940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032845 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.030 local terms energy: -149.219834 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -510.373710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.815017 (E_RNA) where: Base-Base interactions energy: -384.889 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.114 local terms energy: -125.811632 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -50.213 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -588.456996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488088 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.042 local terms energy: -172.695690 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -579.875136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022090 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.002 local terms energy: -164.111623 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -569.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359349 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.005 local terms energy: -155.965926 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -555.007141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.007141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687140 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -154.619 Base-Backbone interact. energy: 0.050 local terms energy: -154.641570 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -549.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831043 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.019 local terms energy: -149.282577 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -551.394245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.394245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010190 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.000 local terms energy: -159.090863 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -547.134993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944894 (E_RNA) where: Base-Base interactions energy: -396.033 where: short stacking energy: -144.651 Base-Backbone interact. energy: 0.939 local terms energy: -152.850151 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.690 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -543.229542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.229542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417862 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.003 local terms energy: -148.922901 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.880 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -538.972005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256993 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.631 local terms energy: -141.711628 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.130 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -503.101133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.101133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.797324 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.019 local terms energy: -132.560140 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.381 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -583.071929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839811 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.026 local terms energy: -164.176615 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -575.677137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989812 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.000 local terms energy: -158.612862 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -576.804335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956790 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.057 local terms energy: -167.458459 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -565.237647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348798 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.010 local terms energy: -160.900945 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -566.720243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652994 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.051 local terms energy: -167.967282 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -550.510680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.510680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.153893 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.158 local terms energy: -156.717609 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -546.792901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943431 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.001 local terms energy: -161.030510 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -551.999725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.999725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435843 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.000 local terms energy: -146.835910 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.491 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -523.069160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735416 (E_RNA) where: Base-Base interactions energy: -380.780 where: short stacking energy: -137.621 Base-Backbone interact. energy: -0.114 local terms energy: -142.841429 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.839 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -521.531596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603480 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.001 local terms energy: -142.155462 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -582.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183031 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -159.621964 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -571.975650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159636 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.003 local terms energy: -159.655514 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.631 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: 449 Temperature: 1.000000 Total energy: -570.199285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520813 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.006 local terms energy: -158.523818 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -573.904653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172593 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.002 local terms energy: -161.752349 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -564.818852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.084714 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.001 local terms energy: -157.372939 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.712 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: 449 Temperature: 1.150000 Total energy: -553.457388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880596 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.413 local terms energy: -149.098193 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -542.013653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.013653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.565940 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.021 local terms energy: -155.454446 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -541.486748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.486748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783189 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.015 local terms energy: -145.438351 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -524.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972931 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.029 local terms energy: -153.915102 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -508.784841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.323778 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.897 local terms energy: -134.056847 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.089 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -582.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590722 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.126 local terms energy: -165.595548 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.670 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -575.272257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.516235 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.283 local terms energy: -162.248956 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.940 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: 450 Temperature: 1.000000 Total energy: -571.882477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330670 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.012 local terms energy: -158.709494 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -575.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629051 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.004 local terms energy: -160.607813 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -555.794441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165849 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.020 local terms energy: -146.755178 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -554.117352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369818 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.004 local terms energy: -149.649129 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.252 (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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -547.069246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802729 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.006 local terms energy: -154.492649 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -526.715312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.715312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166809 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.055 local terms energy: -141.589537 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -527.385251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.867555 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.124 local terms energy: -130.206383 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -510.528826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076950 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.032 local terms energy: -148.452898 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -579.925755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357468 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.239 local terms energy: -163.565838 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.157 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -581.514177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063535 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.003 local terms energy: -163.778666 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.632 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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -570.193203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587430 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.600 local terms energy: -159.921128 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -565.014378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.268831 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.070 local terms energy: -153.656285 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -541.192942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855019 (E_RNA) where: Base-Base interactions energy: -389.429 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.002 local terms energy: -152.423751 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.823 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -557.903070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487054 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.003 local terms energy: -157.702602 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -536.690848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.690848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.166026 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.013 local terms energy: -132.231842 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -541.552872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023840 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.168 local terms energy: -147.437208 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -512.844735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917602 (E_RNA) where: Base-Base interactions energy: -374.264 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.085 local terms energy: -139.658223 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -511.825621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.825621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.063386 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.414 local terms energy: -138.473694 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -48.389 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -583.937172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143201 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.000 local terms energy: -163.632996 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -572.752796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801620 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.003 local terms energy: -156.249504 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -573.210988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.660602 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.002 local terms energy: -167.118859 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -558.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.859960 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.004 local terms energy: -152.093905 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -46.980 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -563.509165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546755 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.033 local terms energy: -159.486291 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -549.226524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743649 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.005 local terms energy: -150.204546 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -529.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092255 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.823 local terms energy: -141.096236 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -49.991 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: 452 Temperature: 1.250000 Total energy: -546.368453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669143 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.004 local terms energy: -146.662994 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -503.323600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454279 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.020 local terms energy: -134.789309 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -503.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.752026 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.191 local terms energy: -123.669248 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -48.102 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -588.343632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381373 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.005 local terms energy: -162.544401 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -577.423595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623713 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.594 local terms energy: -164.478037 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.904 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: 453 Temperature: 1.000000 Total energy: -568.305498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506939 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.287 local terms energy: -155.144590 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -576.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869978 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.046 local terms energy: -156.893279 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.055 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -559.160209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550473 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.403 local terms energy: -150.631954 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -538.400324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740024 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.001 local terms energy: -140.568007 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -49.760 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -536.705273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239842 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.055 local terms energy: -134.818992 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -48.698 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: 453 Temperature: 1.250000 Total energy: -546.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641148 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.039 local terms energy: -156.817347 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.800 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -517.862481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324416 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -140.860 Base-Backbone interact. energy: 0.415 local terms energy: -135.333363 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -491.641023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185120 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.035 local terms energy: -116.266309 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.688675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.021733 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.088 local terms energy: -163.652172 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -583.524404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757411 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -160.800696 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -575.336282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518293 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.256 local terms energy: -163.614246 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -569.380680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.544951 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.003 local terms energy: -156.891084 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -562.191069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983124 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.002 local terms energy: -154.364439 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -539.365177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003426 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.004 local terms energy: -141.929419 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -541.044981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453680 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.004 local terms energy: -135.935608 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -532.570537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063872 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -152.133 Base-Backbone interact. energy: 0.984 local terms energy: -135.125657 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.680 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -524.077643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.682676 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.016 local terms energy: -143.623360 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -508.627040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.042991 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.072 local terms energy: -128.123870 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -48.146 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -586.825629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044190 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.002 local terms energy: -160.784985 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.217 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: 455 Temperature: 0.950000 Total energy: -579.261208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489310 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -156.872 Base-Backbone interact. energy: 0.821 local terms energy: -162.039729 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -573.594176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954833 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.050 local terms energy: -164.818731 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -564.945677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047941 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.007 local terms energy: -153.600097 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -557.070911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603321 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.000 local terms energy: -156.065463 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.622 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -532.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.098906 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.041 local terms energy: -132.320631 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -550.560233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212505 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.283 local terms energy: -158.711531 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.330 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -534.770547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019361 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -145.544 Base-Backbone interact. energy: 1.477 local terms energy: -149.638960 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -540.351845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374102 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.414 local terms energy: -149.416449 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.198 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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -496.626096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.626096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143658 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.093 local terms energy: -127.089195 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -588.486096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595766 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.000 local terms energy: -162.028214 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -574.413978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584945 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.002 local terms energy: -159.997812 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -570.428080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857807 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.325 local terms energy: -154.131620 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.918 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -572.311845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.311845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759228 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.127 local terms energy: -153.710219 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -562.202506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576453 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.239 local terms energy: -156.503600 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -534.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220224 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.016 local terms energy: -142.221937 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -529.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411234 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.006 local terms energy: -136.432818 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -46.446 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -532.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688200 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.065 local terms energy: -140.790544 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -531.532378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.532378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.698247 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.004 local terms energy: -142.357011 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -469.323668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.323668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090371 (E_RNA) where: Base-Base interactions energy: -360.038 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.231 local terms energy: -111.089561 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -577.482580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176527 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.293 local terms energy: -164.040070 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -582.278191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449911 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.001 local terms energy: -161.249896 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -570.400071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648434 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.105808 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -572.344371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804241 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.001 local terms energy: -154.570746 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.843 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -555.746718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532002 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.949239 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.017 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -543.191742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881110 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.001 local terms energy: -150.328640 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -46.576 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -537.239169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.239169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484258 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.001 local terms energy: -149.959827 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -535.292077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.292077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923635 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.102 local terms energy: -144.422963 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -524.512882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.512882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.141301 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.633 local terms energy: -134.987811 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -498.794163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.794163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507376 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.014 local terms energy: -136.821656 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -587.277460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512768 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.000 local terms energy: -166.530890 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -49.653 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -582.383551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504111 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.001 local terms energy: -166.917912 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -571.405444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685918 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.124 local terms energy: -154.236119 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.188 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -566.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890138 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.240 local terms energy: -151.878172 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -550.945185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468320 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.020 local terms energy: -148.721335 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.874 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -549.773580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030886 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -150.094837 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -50.431 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -545.933655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.933655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.330672 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.005 local terms energy: -155.521963 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -48.970 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -526.562358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.562358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048948 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.003 local terms energy: -136.882564 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -532.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604065 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.082 local terms energy: -145.587206 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -527.473697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.541384 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.039 local terms energy: -134.402468 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.691 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -583.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361998 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.001 local terms energy: -166.618360 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -570.361846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879451 (E_RNA) where: Base-Base interactions energy: -415.679 where: short stacking energy: -157.794 Base-Backbone interact. energy: 0.005 local terms energy: -155.205514 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -569.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093954 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.129 local terms energy: -159.550506 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -555.070739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428637 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.292 local terms energy: -154.783257 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.036 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -556.941710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211559 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.000 local terms energy: -152.046119 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -547.403921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505879 (E_RNA) where: Base-Base interactions energy: -406.604 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.007 local terms energy: -140.895011 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -551.538121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866875 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.001 local terms energy: -146.387598 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -532.041550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347715 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.002 local terms energy: -131.646074 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -523.635942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038879 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.005 local terms energy: -142.019236 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -503.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670014 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.036 local terms energy: -127.948839 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -582.702766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303639 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.017 local terms energy: -162.053301 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.282 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -582.101400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607255 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.576 local terms energy: -162.499247 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.316 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -574.235017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675113 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.002 local terms energy: -160.254594 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -567.188112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558835 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.003 local terms energy: -157.660351 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -557.526016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285650 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.585438 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -568.608618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719184 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.002 local terms energy: -156.534263 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -537.608965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841637 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -151.101 Base-Backbone interact. energy: 1.011 local terms energy: -148.255145 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.421 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -531.141132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510744 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.004 local terms energy: -137.890895 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -52.778 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -510.250985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.250985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953815 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.009 local terms energy: -130.557004 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -518.751515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.374530 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.046 local terms energy: -144.266863 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.697 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -583.191092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591188 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.005 local terms energy: -163.412907 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -48.855 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -582.327256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573075 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -161.920 Base-Backbone interact. energy: 0.165 local terms energy: -163.192758 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -574.088664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331536 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.043 local terms energy: -152.080749 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -572.129453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309607 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.124 local terms energy: -163.514874 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.355 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -556.301471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.301471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407233 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.162 local terms energy: -150.787151 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -549.585840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225248 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.007 local terms energy: -153.683202 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -540.552697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070190 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.253 local terms energy: -136.100631 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -521.602267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.973648 (E_RNA) where: Base-Base interactions energy: -378.868 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.486 local terms energy: -142.619030 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -46.631 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -524.026058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.124974 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.633 local terms energy: -137.101127 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 1.099 (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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -524.665254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622836 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.003 local terms energy: -135.595833 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -595.909802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274197 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.043 local terms energy: -170.030898 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -581.228975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642810 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.007 local terms energy: -165.454617 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -575.765563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135976 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.009 local terms energy: -162.514052 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -52.731 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -562.612987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037193 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.123 local terms energy: -154.176686 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -557.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028472 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.796556 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.891 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -545.180343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109888 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.002 local terms energy: -138.764760 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -545.650303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608989 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.243 local terms energy: -148.972102 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -530.647843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886652 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.025 local terms energy: -140.572744 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -513.943501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.943501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602234 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.003 local terms energy: -149.250337 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -519.661226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201875 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.001 local terms energy: -144.895592 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -582.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137623 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.001 local terms energy: -164.012601 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.119 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -587.444279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558997 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.000 local terms energy: -167.235577 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.782 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -571.688398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997333 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.918759 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -565.183642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367439 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.003 local terms energy: -150.702769 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.025 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: 463 Temperature: 1.100000 Total energy: -549.767326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350974 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.003 local terms energy: -142.058674 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -543.131694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417775 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.082 local terms energy: -136.279365 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -48.772 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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -548.466305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216191 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.005 local terms energy: -153.406764 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -536.011081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367012 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.014 local terms energy: -149.886745 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -532.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956659 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.003 local terms energy: -136.300552 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -519.897251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.897251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069930 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.001 local terms energy: -127.561751 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.356 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -581.143484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164867 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.044 local terms energy: -159.167197 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.017 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: 464 Temperature: 0.950000 Total energy: -579.904140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307606 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.000 local terms energy: -161.681957 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -570.903373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222541 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.041 local terms energy: -152.238143 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -558.730543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617443 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.054 local terms energy: -150.451368 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -558.076717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.076717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890808 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.685567 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.650 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -550.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743929 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.001 local terms energy: -145.261630 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -550.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282558 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.002 local terms energy: -146.695814 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -537.473060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.473060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731468 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.007 local terms energy: -140.676961 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -523.992366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413377 (E_RNA) where: Base-Base interactions energy: -389.085 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.152 local terms energy: -136.232797 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -519.369871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177547 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.007 local terms energy: -142.006450 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -47.836 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.006005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072593 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -174.850072 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.720847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061780 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -158.170 Base-Backbone interact. energy: 0.268 local terms energy: -166.867805 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -575.106593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219088 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.587 local terms energy: -159.627490 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -566.483636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869754 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.002 local terms energy: -149.287422 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -555.994887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176977 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.117799 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -558.420009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986303 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.002 local terms energy: -152.980502 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -544.756977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133066 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.254476 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.930 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -545.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944969 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.216 local terms energy: -148.202345 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -535.638600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.638600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715872 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.574 local terms energy: -138.548195 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -47.535 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -520.034528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982440 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.005 local terms energy: -138.865676 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -592.916603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334366 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.003 local terms energy: -171.118297 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.146351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336126 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.001 local terms energy: -159.972278 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.394 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -574.387602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216362 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.010 local terms energy: -163.854541 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -52.216 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: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -576.302386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718526 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.166 local terms energy: -164.220950 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.520 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -569.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472290 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.004 local terms energy: -158.551383 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -549.861143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251687 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.356 local terms energy: -155.943906 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -546.246978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717846 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.009 local terms energy: -145.163562 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -528.564401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708991 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.008 local terms energy: -125.113448 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -543.685086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.570876 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.020 local terms energy: -151.527285 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.346 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -549.249400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599866 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.157 local terms energy: -149.615017 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.365 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -594.795877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083700 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.002 local terms energy: -170.540789 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -579.440338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454517 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.435253 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -577.570534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755105 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.003 local terms energy: -171.017659 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -565.786939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062642 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.124 local terms energy: -157.946587 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -555.332590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021641 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.002 local terms energy: -157.696357 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.760 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -545.900773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.426369 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.033 local terms energy: -149.293385 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -542.290017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.290017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177015 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.042 local terms energy: -152.861473 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -522.066435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.094859 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.018 local terms energy: -144.906010 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -520.642888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.062804 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.001 local terms energy: -126.210076 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -515.328116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541767 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.007 local terms energy: -134.837099 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -582.365275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888257 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.001 local terms energy: -158.901881 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -51.618 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -577.702750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920436 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.280 local terms energy: -159.468112 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.435 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: 468 Temperature: 1.000000 Total energy: -571.838211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500709 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.010 local terms energy: -157.763119 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -560.776162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351687 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.001 local terms energy: -152.891961 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -549.265538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689697 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.032 local terms energy: -143.200256 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -43.807 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -559.033271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529142 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.003 local terms energy: -153.699935 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -546.525073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906770 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.007 local terms energy: -151.094854 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.176 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -534.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829427 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.010 local terms energy: -145.802065 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -526.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357567 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.016 local terms energy: -140.128438 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -517.361637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101054 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.008 local terms energy: -128.255120 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -581.301637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516939 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.001 local terms energy: -163.125861 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.248 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: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -583.827720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100070 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.283 local terms energy: -167.469744 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.927 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: 469 Temperature: 1.000000 Total energy: -566.947197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112271 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.360 local terms energy: -158.532956 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -554.322990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584775 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.064 local terms energy: -153.472083 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -561.796219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087907 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.000 local terms energy: -154.260612 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.560 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: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -555.699943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.630518 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.044 local terms energy: -150.827211 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -538.310147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.310147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.891883 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.009 local terms energy: -135.237936 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -533.076297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.418478 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.004 local terms energy: -140.412900 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -522.065662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499155 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.005 local terms energy: -135.146909 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -519.263874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218049 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.006 local terms energy: -132.128257 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -578.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362900 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.001 local terms energy: -162.907627 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.478474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887696 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.361 local terms energy: -162.022310 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.465 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: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -566.216117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590747 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.002 local terms energy: -166.492541 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.187 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -567.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441115 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.004 local terms energy: -156.186175 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -555.837900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.837900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005517 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.002 local terms energy: -155.450779 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -550.487085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389242 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.003 local terms energy: -146.532278 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -540.242956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.242956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336706 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.043 local terms energy: -154.477202 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -522.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979812 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.376 local terms energy: -134.765506 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.607 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -523.518361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314718 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.007 local terms energy: -133.905022 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -501.050102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375389 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.291 local terms energy: -115.183196 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -8.947 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -594.603618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911962 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.239 local terms energy: -167.329306 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -574.616140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208210 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.139 local terms energy: -148.391854 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -569.602783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878161 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.006 local terms energy: -160.429678 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -562.247557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809545 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.056 local terms energy: -155.866122 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.182 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -554.981518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.981518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.394262 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.000 local terms energy: -148.688308 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.484 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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -546.165575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518925 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.007 local terms energy: -141.788061 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -555.599184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927177 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.001 local terms energy: -143.374854 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -536.084496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621978 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.330 local terms energy: -133.114768 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -523.504592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.504592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999819 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.004 local terms energy: -145.454407 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -45.833 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -499.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.082103 (E_RNA) where: Base-Base interactions energy: -371.298 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.014 local terms energy: -129.061902 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -579.880456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022855 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.127 local terms energy: -160.498072 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -571.481208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602055 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.002 local terms energy: -164.022946 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -571.235651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879716 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.004 local terms energy: -159.481886 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -570.632637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733013 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.157 local terms energy: -164.044790 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -562.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274454 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.004 local terms energy: -160.090267 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.560 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -557.164746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886305 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.038798 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -554.670288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370481 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.002 local terms energy: -154.616833 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -47.896 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -534.048690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.048690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.736549 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.001 local terms energy: -144.196603 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.551 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -531.064368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.064368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.520296 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.001 local terms energy: -145.657869 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -496.051832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.051832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.872649 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.003 local terms energy: -122.770786 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -574.739185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917565 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.031 local terms energy: -155.109385 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -584.120526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.120526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488366 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.003 local terms energy: -159.098499 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.328 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -567.792737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121176 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.003 local terms energy: -156.721305 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -564.642471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657959 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.003 local terms energy: -157.113232 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.286 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -556.587767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891613 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.422 local terms energy: -149.271995 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -570.897384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318489 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.001 local terms energy: -165.535484 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -548.641951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.204315 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.001 local terms energy: -151.710542 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -530.663203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.909022 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.157 local terms energy: -139.967632 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -530.565268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789703 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.126 local terms energy: -139.891569 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.164 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -494.030944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.030944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215931 (E_RNA) where: Base-Base interactions energy: -359.472 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.002 local terms energy: -135.032844 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -570.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130330 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.013 local terms energy: -160.511526 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -577.169011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349791 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.320 local terms energy: -158.023948 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -570.593545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696611 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -156.492 Base-Backbone interact. energy: 0.561 local terms energy: -156.724566 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -562.888487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359860 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.309743 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.071 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -564.900171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180917 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.001 local terms energy: -163.971936 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -543.146206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776721 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.004 local terms energy: -142.752602 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -537.643436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852841 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.001 local terms energy: -142.892145 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -521.610105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.610105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.120753 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.421 local terms energy: -147.599879 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.714 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -513.853273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.853273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.479680 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.129 local terms energy: -118.943474 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -520.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.404802 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -159.127 Base-Backbone interact. energy: 3.211 local terms energy: -128.558126 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -577.166274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437484 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.287 local terms energy: -160.853686 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -578.449006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025909 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.122 local terms energy: -164.906949 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -578.505387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834473 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.001 local terms energy: -163.902545 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -569.057626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272271 (E_RNA) where: Base-Base interactions energy: -411.987 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.242 local terms energy: -157.115936 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -561.779027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184267 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.006 local terms energy: -156.784760 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -551.483810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006227 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.846790 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.451 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -525.797304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117021 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.069 local terms energy: -130.533762 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -529.964884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.964884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555131 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.561 local terms energy: -143.489444 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -514.973068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494460 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.015 local terms energy: -131.316665 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -524.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.044122 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.014 local terms energy: -128.370450 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -44.947 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -579.317350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469038 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.003 local terms energy: -160.034806 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -579.981531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186141 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -165.065825 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.211 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: 476 Temperature: 1.000000 Total energy: -583.520126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774318 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.075 local terms energy: -163.094401 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -52.124 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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -562.787909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265092 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.001 local terms energy: -155.384062 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -556.616772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851517 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.001 local terms energy: -144.740012 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -48.162 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -546.117550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.600335 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.043 local terms energy: -145.051012 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -539.195692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672603 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -143.983 Base-Backbone interact. energy: 0.634 local terms energy: -152.321012 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -518.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.951874 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.002 local terms energy: -134.711548 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -536.464701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791888 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.051 local terms energy: -137.932492 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -522.901932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588673 (E_RNA) where: Base-Base interactions energy: -389.414 where: short stacking energy: -145.185 Base-Backbone interact. energy: 0.913 local terms energy: -135.615009 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -574.713776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.713776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102370 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.071 local terms energy: -159.626703 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -584.926236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301913 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.241 local terms energy: -163.931358 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -575.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699893 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.123 local terms energy: -165.465014 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -48.955 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: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -569.693053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.693053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172451 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.015 local terms energy: -154.236720 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -558.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256476 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.001 local terms energy: -148.753318 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -544.510972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.850755 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.001 local terms energy: -139.442025 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.401 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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -539.067951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424553 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.010 local terms energy: -136.315783 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -523.067561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.067561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548503 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.006 local terms energy: -134.875622 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -505.689644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.689644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.074139 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.004 local terms energy: -133.466163 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -514.543318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245076 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.026 local terms energy: -127.718420 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -591.905610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082184 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -171.292092 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -570.039915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303047 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.034 local terms energy: -160.324019 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -579.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758645 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.000 local terms energy: -168.229650 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.013 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: 478 Temperature: 1.050000 Total energy: -577.507331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777413 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.002 local terms energy: -163.380797 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.794 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: 478 Temperature: 1.100000 Total energy: -555.523988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.523988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035003 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.041 local terms energy: -152.206438 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -554.547667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816265 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.002 local terms energy: -150.898812 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -543.020804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672274 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -155.353 Base-Backbone interact. energy: 0.825 local terms energy: -146.682815 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.632 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: 478 Temperature: 1.250000 Total energy: -541.867847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568115 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.003 local terms energy: -142.772714 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -530.735987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405222 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.011 local terms energy: -141.897616 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -518.242679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.242679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604459 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.007 local terms energy: -127.881045 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -581.762925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961613 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.002 local terms energy: -170.887847 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.039 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -579.683387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972058 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.003 local terms energy: -164.328571 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.685 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -568.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733188 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.020 local terms energy: -159.405363 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.802 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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -561.819874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936780 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.001 local terms energy: -156.233271 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -562.724066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887898 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.000 local terms energy: -150.877792 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -551.817328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035454 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.013 local terms energy: -161.983558 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -548.428773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.900395 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.008 local terms energy: -145.395423 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -536.773932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.420498 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.030 local terms energy: -145.434111 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -517.368934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.368934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343409 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.169 local terms energy: -141.132456 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -507.439691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.439691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.363385 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.002 local terms energy: -122.780373 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -594.794237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191374 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.001 local terms energy: -171.066338 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -576.323563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.323563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523528 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.001 local terms energy: -158.623289 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -49.787 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -562.121814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354569 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.001 local terms energy: -154.612250 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -563.281469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385921 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.011 local terms energy: -149.707684 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -561.764825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086324 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.002 local terms energy: -165.458474 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.824 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -555.429308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.429308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858306 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.009 local terms energy: -154.055698 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -47.629 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: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -563.682124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072494 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.290 local terms energy: -159.455953 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -517.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.275918 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.280 local terms energy: -131.460003 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -527.351672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.351672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109079 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.230 local terms energy: -137.838848 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -502.037213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.037213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908381 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.076 local terms energy: -134.973400 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -586.882690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046931 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.892400 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -585.475587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091189 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.242 local terms energy: -168.897316 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -570.561913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965902 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.001 local terms energy: -161.077097 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -555.543409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934843 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.003 local terms energy: -156.714847 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.121 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -548.155944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.155944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767213 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.052 local terms energy: -151.654361 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -542.510461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219029 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.055 local terms energy: -144.196976 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -47.618 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -542.183068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596761 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.166 local terms energy: -151.758043 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.157 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -512.543758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.543758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.298579 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -131.190 Base-Backbone interact. energy: 0.152 local terms energy: -147.473759 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -503.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863349 (E_RNA) where: Base-Base interactions energy: -368.172 where: short stacking energy: -136.585 Base-Backbone interact. energy: 0.299 local terms energy: -138.700428 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -503.650552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.013401 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.292 local terms energy: -126.315849 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -44.210 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -578.044414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.044414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207274 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.002 local terms energy: -157.929666 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -581.783574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123275 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -165.125412 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -575.472215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961746 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -157.014542 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -564.858064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199139 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.367 local terms energy: -155.443818 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -544.022678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.022678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435944 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.049 local terms energy: -145.866854 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 1.413 (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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -545.421862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.421862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984524 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.004 local terms energy: -144.899765 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.197 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -549.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906039 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.032 local terms energy: -151.168206 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -491.541836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.541836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.347357 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.267 local terms energy: -119.209654 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -504.467836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.467836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.008188 (E_RNA) where: Base-Base interactions energy: -376.870 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.003 local terms energy: -129.135618 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -500.703616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658744 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.005 local terms energy: -137.814600 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -584.716667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186760 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.041 local terms energy: -157.053639 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -575.781574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940411 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -162.820704 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -575.101161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255400 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.003 local terms energy: -157.804038 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -562.570323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.570323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066237 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.001 local terms energy: -154.100774 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -49.815 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -549.820566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117162 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.123 local terms energy: -148.858037 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -50.149 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -544.891945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.891945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481212 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.325 local terms energy: -146.038042 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -44.716 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -524.086765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274932 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.099 local terms energy: -133.693117 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -526.469268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.924393 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.412 local terms energy: -142.908832 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -493.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.740064 (E_RNA) where: Base-Base interactions energy: -360.785 where: short stacking energy: -126.913 Base-Backbone interact. energy: 1.331 local terms energy: -134.285779 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -41.620 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -506.552169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.421049 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.008 local terms energy: -145.213515 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -590.128361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240568 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.005 local terms energy: -162.198554 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -574.268654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387991 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.247916 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.671 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: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -572.805105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973375 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.006 local terms energy: -158.891682 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.434 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -555.895705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408142 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.005 local terms energy: -153.463480 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -530.509118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056661 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.340 local terms energy: -145.830222 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.895 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -543.770493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.014521 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.003 local terms energy: -145.619538 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -544.040435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414211 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.039 local terms energy: -140.962187 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.368 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -514.161966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.161966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.373421 (E_RNA) where: Base-Base interactions energy: -386.240 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.645 local terms energy: -127.487707 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -475.855844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.744556 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -137.810 Base-Backbone interact. energy: 1.049 local terms energy: -121.900380 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -493.854632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.854632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177772 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.312 local terms energy: -122.139917 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -583.419659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840961 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.157881 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.464 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -580.259499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513843 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.006 local terms energy: -158.535221 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.549 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: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -577.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299077 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.003 local terms energy: -160.278422 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.702 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -556.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067869 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.003 local terms energy: -159.469702 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -551.904680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238721 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.010 local terms energy: -144.625175 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -557.263311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979678 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.157 local terms energy: -148.077292 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.931 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -523.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.197584 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.125 local terms energy: -134.339772 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -44.939 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -489.628423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803437 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.070 local terms energy: -127.642304 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -45.204 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -504.926826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669134 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.079 local terms energy: -123.068213 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -502.962467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642554 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.701 local terms energy: -130.286022 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -585.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217392 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.005 local terms energy: -163.790986 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -571.594893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924671 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.189748 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -561.504636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.751848 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.008 local terms energy: -159.102871 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -562.716400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.002257 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.000 local terms energy: -160.790639 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -51.234 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -557.753789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424023 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.002 local terms energy: -160.437074 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -551.127263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556333 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.016 local terms energy: -138.432822 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.879 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: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -508.846499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.489816 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.056 local terms energy: -128.966820 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -527.897541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544927 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.015 local terms energy: -149.850080 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.021 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -529.479907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.479907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211051 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.021 local terms energy: -149.867078 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -513.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179481 (E_RNA) where: Base-Base interactions energy: -371.914 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.011 local terms energy: -142.254668 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -45.352 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -584.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155457 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.089 local terms energy: -162.980878 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -573.157671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450281 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.002 local terms energy: -158.219971 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -566.341890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732785 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.002 local terms energy: -154.751723 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -566.532732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775580 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.063 local terms energy: -159.606933 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -561.326872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703648 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.000 local terms energy: -158.128578 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -506.415584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.672917 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.053 local terms energy: -132.097178 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -550.955439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354142 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -148.693 Base-Backbone interact. energy: 0.551 local terms energy: -162.607054 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -527.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759096 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.043 local terms energy: -135.930271 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -498.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.069225 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.001 local terms energy: -126.268309 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -505.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352386 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.198 local terms energy: -132.434294 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -585.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.517491 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.002 local terms energy: -163.060426 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.109 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -569.303047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681543 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.001 local terms energy: -161.118221 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.818 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -571.285168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563664 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.003 local terms energy: -158.119645 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.273 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -554.450466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732349 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.099 local terms energy: -157.311334 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -566.748030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098190 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.007 local terms energy: -162.304448 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -516.071586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652468 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.089 local terms energy: -131.190706 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -528.202937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.202937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736116 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -141.557 Base-Backbone interact. energy: 0.134 local terms energy: -141.133060 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -529.336660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000771 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.169 local terms energy: -131.999711 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -492.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059545 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.006 local terms energy: -126.307726 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -45.953 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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -502.978808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.978808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.716593 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.004 local terms energy: -132.866389 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -580.797988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000810 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.004 local terms energy: -162.264507 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -577.741588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083305 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.005 local terms energy: -168.011552 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -51.758 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -564.939446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.939446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200427 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.345643 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -566.995570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.942260 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.124 local terms energy: -157.902057 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -545.100121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653210 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.039 local terms energy: -144.994945 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.523 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: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -551.140841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393685 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.125 local terms energy: -146.725675 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.925 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -502.946316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.482381 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.013 local terms energy: -133.161719 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -526.920398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.646863 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.009 local terms energy: -134.024410 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -518.121656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.121656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880823 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.129 local terms energy: -147.688266 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -504.344391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410539 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.173 local terms energy: -124.665060 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -588.993842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353388 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.004 local terms energy: -168.735679 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -584.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036133 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.004 local terms energy: -162.913712 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.366 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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -578.264631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646783 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.005 local terms energy: -173.967619 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -557.699148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055766 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.007 local terms energy: -147.847436 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -553.051617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.051617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391248 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.004 local terms energy: -147.101180 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.899 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -540.062768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.062768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455691 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.025 local terms energy: -139.176781 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -544.580813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637769 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.014 local terms energy: -141.630808 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.066 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -489.188039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749889 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -135.309 Base-Backbone interact. energy: 1.807 local terms energy: -134.566396 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 1.562 (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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.603905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.603905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243045 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.012 local terms energy: -122.306120 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -6.458 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.513 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -526.076773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.076773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.212969 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.094 local terms energy: -129.616144 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -592.896444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078713 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -165.631938 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -51.594 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -585.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398511 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.041 local terms energy: -166.346617 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -572.600086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766705 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.138 local terms energy: -158.730773 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -553.654802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970849 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.002 local terms energy: -150.636627 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -47.539 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -556.921235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381712 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.001 local terms energy: -147.099031 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -538.044457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472683 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.019 local terms energy: -140.554919 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -535.015904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468124 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.005 local terms energy: -150.510079 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -531.383844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.034544 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.128 local terms energy: -146.606531 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.271 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -477.018007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566040 (E_RNA) where: Base-Base interactions energy: -359.029 where: short stacking energy: -131.332 Base-Backbone interact. energy: -0.627 local terms energy: -118.909604 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -531.023185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435032 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.027 local terms energy: -155.096435 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -583.570096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140891 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.007 local terms energy: -161.515136 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.820 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -581.985843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360288 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -166.881229 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.476 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -563.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659267 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.039 local terms energy: -157.526149 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -558.874090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976726 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.003 local terms energy: -156.711615 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -546.497649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218714 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.001 local terms energy: -144.923930 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.075 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -529.753280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.753280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.941180 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.055 local terms energy: -131.489613 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -544.345276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784169 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.001 local terms energy: -148.092916 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -522.540849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.822151 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.010 local terms energy: -136.783351 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -516.767370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882456 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.001 local terms energy: -130.422381 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -493.848085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.848085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.715866 (E_RNA) where: Base-Base interactions energy: -364.803 where: short stacking energy: -138.255 Base-Backbone interact. energy: 2.515 local terms energy: -133.442476 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -582.324816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396598 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.004 local terms energy: -159.248910 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -52.572 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: 493 Temperature: 0.950000 Total energy: -575.653916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809832 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.004 local terms energy: -158.045614 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -572.527052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576108 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.281 local terms energy: -155.387733 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -561.421908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758400 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.004 local terms energy: -149.112207 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -553.732221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033443 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.002 local terms energy: -141.867483 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -553.904414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282376 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.001 local terms energy: -159.829100 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -533.848039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.848039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.013522 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.048 local terms energy: -133.066184 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -541.798235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213496 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.036 local terms energy: -150.116954 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.257 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -517.931139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.931139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.336559 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.129 local terms energy: -134.882746 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -470.170262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.170262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.077553 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.018 local terms energy: -115.954556 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -38.091 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -580.434074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.659854 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.049 local terms energy: -160.612525 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -579.319387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384522 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.010 local terms energy: -164.658532 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -563.979993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036723 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.002 local terms energy: -151.969717 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -564.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.998449 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.002 local terms energy: -157.184944 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -555.616889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010337 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.003 local terms energy: -148.809512 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.898 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -547.629781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937032 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -154.214 Base-Backbone interact. energy: 0.080 local terms energy: -149.808507 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -547.103016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.552069 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -154.217 Base-Backbone interact. energy: 0.112 local terms energy: -145.042287 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -532.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.335116 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.161 local terms energy: -149.942288 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.204 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: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -536.284524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685764 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.002 local terms energy: -147.104750 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -445.958931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.034788 (E_RNA) where: Base-Base interactions energy: -334.114 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.097 local terms energy: -113.824318 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -585.030074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217908 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.577 local terms energy: -163.109422 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -579.386123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657121 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.014 local terms energy: -163.547288 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -567.036833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582525 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.006 local terms energy: -157.834776 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -570.358271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755807 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.007 local terms energy: -161.543294 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.616 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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -555.474296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847110 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.328 local terms energy: -153.652538 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.078 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -551.386060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853347 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.000 local terms energy: -153.687668 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -539.446155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814524 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.006 local terms energy: -138.867730 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.339 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -523.538087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.538087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789368 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.041 local terms energy: -138.321186 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -534.078558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342819 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.006 local terms energy: -144.527439 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -443.751336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.751336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.383644 (E_RNA) where: Base-Base interactions energy: -337.810 where: short stacking energy: -125.699 Base-Backbone interact. energy: -0.257 local terms energy: -111.316643 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -5.702 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 5.632 (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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -585.613756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946841 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.003 local terms energy: -170.773206 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -577.452623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776791 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.002 local terms energy: -163.287719 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -581.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.924863 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.129122 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -564.619602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829683 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.000 local terms energy: -160.324012 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -563.731143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745809 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.001 local terms energy: -156.500143 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -537.285362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.285362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.614455 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.054 local terms energy: -151.047655 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.923 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -531.769388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.769388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024989 (E_RNA) where: Base-Base interactions energy: -384.286 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.578 local terms energy: -147.161872 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -45.719 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: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -514.149929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.149929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.939266 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.044 local terms energy: -127.975708 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -509.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.662575 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.302 local terms energy: -126.252381 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -45.214 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -458.169676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.169676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.836493 (E_RNA) where: Base-Base interactions energy: -339.522 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.125 local terms energy: -120.189649 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -38.171 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: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -592.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292876 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.002 local terms energy: -173.830161 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -573.512342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.512342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116953 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.631 local terms energy: -161.169717 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -50.168 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: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -571.265967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716726 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.107257 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -564.517405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767243 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.005 local terms energy: -153.473050 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -557.410067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027554 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.021 local terms energy: -141.758729 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.302 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -549.316726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162780 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.003 local terms energy: -150.906803 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.970 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -561.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122714 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.002 local terms energy: -159.918778 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -513.086125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.086125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.903037 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.615 local terms energy: -131.625613 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -520.535667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.933110 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.050 local terms energy: -126.721920 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -46.803 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: 497 Temperature: 1.350000 Total energy: -403.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.837591 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -97.838 Base-Backbone interact. energy: -1.479 local terms energy: -114.277215 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -592.695862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960244 (E_RNA) where: Base-Base interactions energy: -423.029 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.004 local terms energy: -169.927819 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -583.587782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883077 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.003 local terms energy: -164.977177 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.584 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: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -584.508570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812801 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.002 local terms energy: -168.050505 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.210 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -565.777280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992368 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.015 local terms energy: -149.563440 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -554.506611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.698840 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.000 local terms energy: -150.580486 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.552 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -552.301618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.301618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188315 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.004 local terms energy: -155.548681 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -540.236710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716925 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -149.652 Base-Backbone interact. energy: 0.360 local terms energy: -139.264501 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -545.137012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070120 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.005 local terms energy: -156.506431 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -473.688030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.688030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.550234 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.141 local terms energy: -127.122186 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -510.205189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.205189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776481 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.102 local terms energy: -121.324324 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -583.836899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980962 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.003 local terms energy: -165.196240 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -581.583429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901812 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.005 local terms energy: -167.274574 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.840 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: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -562.849181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347903 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.002 local terms energy: -153.097598 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -48.638 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: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -555.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867955 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.290 local terms energy: -154.711840 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -554.259681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018258 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -139.429870 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.759 (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: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -545.539247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368090 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.000 local terms energy: -149.937038 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -546.947269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218620 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.163 local terms energy: -135.949384 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -538.111400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.111400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754645 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.256 local terms energy: -147.926325 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -492.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198808 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.110 local terms energy: -123.962818 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -43.502 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -523.454230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.454230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585922 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.239 local terms energy: -141.613224 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -584.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496730 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.002 local terms energy: -174.057345 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -569.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736409 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.017 local terms energy: -158.914293 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -565.616687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789048 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.010 local terms energy: -155.118475 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -539.912434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884356 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.007 local terms energy: -140.625598 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -553.277634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653425 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.045 local terms energy: -143.680321 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -547.461993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780887 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.004 local terms energy: -136.883386 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -539.200860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.200860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409950 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -142.856 Base-Backbone interact. energy: 1.079 local terms energy: -145.139416 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -545.116281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441410 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -154.406 Base-Backbone interact. energy: 0.015 local terms energy: -145.916131 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -514.680573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.680573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.904309 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.001 local terms energy: -133.575376 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -499.812235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.812235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043038 (E_RNA) where: Base-Base interactions energy: -360.404 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.592 local terms energy: -140.046847 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -598.201863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320450 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.000 local terms energy: -166.177664 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -582.224099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620595 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.041 local terms energy: -161.638116 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.875 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: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -575.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096737 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.182729 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -563.887748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994109 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.002 local terms energy: -158.450577 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -540.164671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419267 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.067 local terms energy: -134.911807 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -550.623962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797338 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.051 local terms energy: -143.266517 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -533.640839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837605 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.159 local terms energy: -136.522259 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -45.350 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: 501 Temperature: 1.250000 Total energy: -541.389269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936057 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.009 local terms energy: -146.040491 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -525.592794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.745861 (E_RNA) where: Base-Base interactions energy: -380.680 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.004 local terms energy: -146.549494 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -517.131864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.131864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752720 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.006 local terms energy: -138.850098 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.841 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16710727 moves confirmed later: 16956936 all moves confirmed: 33667663 percent of confirmed moves: 4.208458 current total energy: -547.156587 recalc. total energy: -547.156587 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14564198 moves confirmed later: 14759385 all moves confirmed: 29323583 percent of confirmed moves: 3.665448 current total energy: -542.994555 recalc. total energy: -542.994555 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15401224 moves confirmed later: 15613624 all moves confirmed: 31014848 percent of confirmed moves: 3.876856 current total energy: -543.840553 recalc. total energy: -543.840553 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15035460 moves confirmed later: 15243730 all moves confirmed: 30279190 percent of confirmed moves: 3.784899 current total energy: -488.261614 recalc. total energy: -488.261614 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14495149 moves confirmed later: 14684966 all moves confirmed: 29180115 percent of confirmed moves: 3.647514 current total energy: -494.013286 recalc. total energy: -494.013286 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14607696 moves confirmed later: 14805718 all moves confirmed: 29413414 percent of confirmed moves: 3.676677 current total energy: -468.305203 recalc. total energy: -468.305203 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16635409 moves confirmed later: 16871002 all moves confirmed: 33506411 percent of confirmed moves: 4.188301 current total energy: -508.530679 recalc. total energy: -508.530679 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14527862 moves confirmed later: 14727845 all moves confirmed: 29255707 percent of confirmed moves: 3.656963 current total energy: -482.035841 recalc. total energy: -482.035841 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14755922 moves confirmed later: 14946959 all moves confirmed: 29702881 percent of confirmed moves: 3.712860 current total energy: -468.497393 recalc. total energy: -468.497393 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14837911 moves confirmed later: 15040610 all moves confirmed: 29878521 percent of confirmed moves: 3.734815 current total energy: -440.258234 recalc. total energy: -440.258234 out arg RESULTS//1/ID_610-ee3a8e88_01 Time of doing 8000000 iterations: 6946.624 seconds